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

C10H11ClN4S — CID 62496319

IUPAC[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
SMILESCn1cnnc1Sc1cccc(Cl)c1CN
InChIInChI=1S/C10H11ClN4S/c1-15-6-13-14-10(15)16-9-4-2-3-8(11)7(9)5-12/h2-4,6H,5,12H2,1H3
InChIKeyKXVSEOPBGVYYCH-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.08
Rot. Bonds3

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

[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine (PubChem CID 62496319) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
PubChem CID62496319
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
SMILESCn1cnnc1Sc1cccc(Cl)c1CN
InChIInChI=1S/C10H11ClN4S/c1-15-6-13-14-10(15)16-9-4-2-3-8(11)7(9)5-12/h2-4,6H,5,12H2,1H3
InChIKeyKXVSEOPBGVYYCH-UHFFFAOYSA-N
XLogP2.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497072
(2-chloro-6-methylsulfanylphenyl)methanamine
CID 62495314
2,3-dichloro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 24588492
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 43189336
1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 43286360
(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113389119
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 63812777
(1S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 63813692
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 28602383
[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 81304317
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80883582
[2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methanamine
CID 62497494

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The IUPAC name of [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine (CID 62496319) is [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The canonical SMILES for [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine is Cn1cnnc1Sc1cccc(Cl)c1CN.
What is the InChIKey of [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The InChIKey is KXVSEOPBGVYYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-15-6-13-14-10(15)16-9-4-2-3-8(11)7(9)5-12/h2-4,6H,5,12H2,1H3.
What are the key properties of [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine has a molecular weight of 254.75 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine is sourced from PubChem (CID 62496319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).