4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile

C17H13N5O2S — CID 44529029

IUPAC4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
SMILESCn1c(Cc2ccccc2)nnc1Sc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O2S/c1-21-16(9-12-5-3-2-4-6-12)19-20-17(21)25-14-8-7-13(11-18)15(10-14)22(23)24/h2-8,10H,9H2,1H3
InChIKeyYPYNCHKSBYGFOR-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.34
Rot. Bonds5

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

4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529029) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
PubChem CID44529029
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
SMILESCn1c(Cc2ccccc2)nnc1Sc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O2S/c1-21-16(9-12-5-3-2-4-6-12)19-20-17(21)25-14-8-7-13(11-18)15(10-14)22(23)24/h2-8,10H,9H2,1H3
InChIKeyYPYNCHKSBYGFOR-UHFFFAOYSA-N
XLogP3.34
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-methyl-3-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-5-phenyl-4H-1,2,4-triazole
CID 1328875
4-[[4-Butyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529000
4-[[5-(3-Chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529001
4-[[5-(4-Chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529002
2-Nitro-4-[[4-pentyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]benzonitrile
CID 44529006
4-[(4-Hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
CID 44529007
4-[[5-(3-Chlorophenyl)-4-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529012
4-[[5-(3-Chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529013
4-[[5-(3-Chlorophenyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529014
4-[[5-(3-Chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529015
4-[[5-(3-Chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
CID 44529016
4-[[5-(4-Chlorophenyl)-4-isopentyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitro-benzonitrile
CID 44529017

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile (CID 44529029) is 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile is Cn1c(Cc2ccccc2)nnc1Sc1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
The InChIKey is YPYNCHKSBYGFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-21-16(9-12-5-3-2-4-6-12)19-20-17(21)25-14-8-7-13(11-18)15(10-14)22(23)24/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile has a molecular weight of 351.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).