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

C10H11ClN4S — CID 62497328

IUPAC[2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
SMILESCc1nc(Sc2cccc(Cl)c2CN)n[nH]1
InChIInChI=1S/C10H11ClN4S/c1-6-13-10(15-14-6)16-9-4-2-3-8(11)7(9)5-12/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyKCBUBTDOWHZIGU-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.38
Rot. Bonds3

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

[2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine (PubChem CID 62497328) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is [2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
PubChem CID62497328
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name[2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
SMILESCc1nc(Sc2cccc(Cl)c2CN)n[nH]1
InChIInChI=1S/C10H11ClN4S/c1-6-13-10(15-14-6)16-9-4-2-3-8(11)7(9)5-12/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyKCBUBTDOWHZIGU-UHFFFAOYSA-N
XLogP2.38
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.38
H-Bond Donors ≤ 52
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]phenyl]methanamine?
The IUPAC name of [2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine (CID 62497328) is [2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The canonical SMILES for [2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine is Cc1nc(Sc2cccc(Cl)c2CN)n[nH]1.
What is the InChIKey of [2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The InChIKey is KCBUBTDOWHZIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-6-13-10(15-14-6)16-9-4-2-3-8(11)7(9)5-12/h2-4H,5,12H2,1H3,(H,13,14,15).
What are the key properties of [2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
[2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine has a molecular weight of 254.75 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 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]phenyl]methanamine is sourced from PubChem (CID 62497328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).