2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C10H7ClN4S — CID 62497910

IUPAC2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nc(Sc2cccc(Cl)c2C#N)n[nH]1
InChIInChI=1S/C10H7ClN4S/c1-6-13-10(15-14-6)16-9-4-2-3-8(11)7(9)5-12/h2-4H,1H3,(H,13,14,15)
InChIKeyFRAKMGUENIHSGE-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.79
Rot. Bonds2

About 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 62497910) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID62497910
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nc(Sc2cccc(Cl)c2C#N)n[nH]1
InChIInChI=1S/C10H7ClN4S/c1-6-13-10(15-14-6)16-9-4-2-3-8(11)7(9)5-12/h2-4H,1H3,(H,13,14,15)
InChIKeyFRAKMGUENIHSGE-UHFFFAOYSA-N
XLogP2.79
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 62497910) is 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cc1nc(Sc2cccc(Cl)c2C#N)n[nH]1.
What is the InChIKey of 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is FRAKMGUENIHSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c1-6-13-10(15-14-6)16-9-4-2-3-8(11)7(9)5-12/h2-4H,1H3,(H,13,14,15).
What are the key properties of 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 250.71 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 62497910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).