3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole

C19H18N4O2S — CID 18091192

IUPAC3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O2S/c1-13(15-6-5-9-17(12-15)23(24)25)26-19-21-20-18(14-10-11-14)22(19)16-7-3-2-4-8-16/h2-9,12-14H,10-11H2,1H3
InChIKeyRDWDPTWMFLSCSD-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.91
Rot. Bonds6

About 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole

3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 18091192) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID18091192
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O2S/c1-13(15-6-5-9-17(12-15)23(24)25)26-19-21-20-18(14-10-11-14)22(19)16-7-3-2-4-8-16/h2-9,12-14H,10-11H2,1H3
InChIKeyRDWDPTWMFLSCSD-UHFFFAOYSA-N
XLogP4.91
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 18776603
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 46796767
3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 16960570
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4875144
(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41104114
(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 2540984
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole (CID 18091192) is 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole is CC(Sc1nnc(C2CC2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is RDWDPTWMFLSCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13(15-6-5-9-17(12-15)23(24)25)26-19-21-20-18(14-10-11-14)22(19)16-7-3-2-4-8-16/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 366.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 18091192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).