2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile

C14H10N6O3S — CID 133374468

IUPAC2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
SMILESCc1occc1-c1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1N
InChIInChI=1S/C14H10N6O3S/c1-8-11(4-5-23-8)13-17-18-14(19(13)16)24-12-3-2-10(20(21)22)6-9(12)7-15/h2-6H,16H2,1H3
InChIKeyLFMNQQDSCQGTAV-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.49
Rot. Bonds4

About 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile (PubChem CID 133374468) has the molecular formula C14H10N6O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
PubChem CID133374468
Molecular FormulaC14H10N6O3S
Molecular Weight342.34 g/mol
Exact Mass342.05
IUPAC Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
SMILESCc1occc1-c1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1N
InChIInChI=1S/C14H10N6O3S/c1-8-11(4-5-23-8)13-17-18-14(19(13)16)24-12-3-2-10(20(21)22)6-9(12)7-15/h2-6H,16H2,1H3
InChIKeyLFMNQQDSCQGTAV-UHFFFAOYSA-N
XLogP2.49
TPSA136.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133443770
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 133374433
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46484012
3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pyrazine-2-carbonitrile
CID 133374396
3-(2-methylfuran-3-yl)-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazol-4-amine
CID 133374393
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 24675003
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133374442
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974258
3-(5-bromopyrimidin-2-yl)sulfanyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 133374447
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
CID 24567116

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile (CID 133374468) is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile is Cc1occc1-c1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile?
The InChIKey is LFMNQQDSCQGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O3S/c1-8-11(4-5-23-8)13-17-18-14(19(13)16)24-12-3-2-10(20(21)22)6-9(12)7-15/h2-6H,16H2,1H3.
What are the key properties of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile?
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile has a molecular weight of 342.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile is sourced from PubChem (CID 133374468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).