1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol — IUPAC name, SMILES, InChIKey & properties

Name: 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (PubChem CID 159825007) has the molecular formula C64H52Cl2N12O7S3 and a molecular weight of 1268.30 g/mol. Its IUPAC name is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

Molecular Properties

Compound Name	1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
PubChem CID	159825007
Molecular Formula	C64H52Cl2N12O7S3
Molecular Weight	1268.30 g/mol
Exact Mass	1266.26
IUPAC Name	1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILES	C.C=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(-n5cncn5)cc4)c3)o2)n1.CC(=O)CSC1=NN=C(c2ccc(C#Cc3ccc(Cl)c(Cl)c3)o2)C1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1
InChI	InChI=1S/C24H20N6O3S.C21H16N4O2S.C18H12Cl2N2O2S.CH4/c1-16(31)13-34-24-27-23(28-29-24)22-10-9-21(33-22)18-3-2-4-20(11-18)32-12-17-5-7-19(8-6-17)30-15-25-14-26-30;1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13;1-11(23)10-25-18-9-16(21-22-18)17-7-5-13(24-17)4-2-12-3-6-14(19)15(20)8-12;/h2-11,14-15,31H,1,12-13H2,(H,27,28,29);2-10,22H,11H2,1H3,(H,23,24,25);3,5-8H,9-10H2,1H3;1H4
InChIKey	NMSKJSPQBLFPIN-UHFFFAOYSA-N
XLogP	15.55
TPSA	257.38 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	17
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.30
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

The IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (CID 159825007) is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

What is the SMILES notation for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

The canonical SMILES for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is C.C=C(O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(-n5cncn5)cc4)c3)o2)n1.CC(=O)CSC1=NN=C(c2ccc(C#Cc3ccc(Cl)c(Cl)c3)o2)C1.CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1.

What is the InChIKey of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

The InChIKey is NMSKJSPQBLFPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S.C21H16N4O2S.C18H12Cl2N2O2S.CH4/c1-16(31)13-34-24-27-23(28-29-24)22-10-9-21(33-22)18-3-2-4-20(11-18)32-12-17-5-7-19(8-6-17)30-15-25-14-26-30;1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13;1-11(23)10-25-18-9-16(21-22-18)17-7-5-13(24-17)4-2-12-3-6-14(19)15(20)8-12;/h2-11,14-15,31H,1,12-13H2,(H,27,28,29);2-10,22H,11H2,1H3,(H,23,24,25);3,5-8H,9-10H2,1H3;1H4.

What are the key properties of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?

Where does this data come from?

All data for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[5-[2-(3,4-dichlorophenyl)ethynyl]furan-2-yl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;methane;3-[[5-[5-[3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is sourced from PubChem (CID 159825007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).