4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C15H11N5S — CID 6458308

IUPAC4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C15H11N5S/c16-9-11-1-3-12(4-2-11)10-21-15-18-14(19-20-15)13-5-7-17-8-6-13/h1-8H,10H2,(H,18,19,20)
InChIKeySIOSZEIKGFPTEC-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.03
Rot. Bonds4

About 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 6458308) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID6458308
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C15H11N5S/c16-9-11-1-3-12(4-2-11)10-21-15-18-14(19-20-15)13-5-7-17-8-6-13/h1-8H,10H2,(H,18,19,20)
InChIKeySIOSZEIKGFPTEC-UHFFFAOYSA-N
XLogP3.03
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 6539727
4-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47080639
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622576
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 132894059
[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005221
2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate
CID 139067885
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
4-pyridin-4-ylbenzonitrile
CID 4184629
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7723371
N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4822899

Frequently Asked Questions

What is the IUPAC name of 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 6458308) is 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1.
What is the InChIKey of 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is SIOSZEIKGFPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c16-9-11-1-3-12(4-2-11)10-21-15-18-14(19-20-15)13-5-7-17-8-6-13/h1-8H,10H2,(H,18,19,20).
What are the key properties of 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 293.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6458308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).