[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine

C10H11ClN4S — CID 66146673

IUPAC[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESNCc1n[nH]c(CSc2cccc(Cl)c2)n1
InChIInChI=1S/C10H11ClN4S/c11-7-2-1-3-8(4-7)16-6-10-13-9(5-12)14-15-10/h1-4H,5-6,12H2,(H,13,14,15)
InChIKeyFKFVKKABYLCGMT-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.21
Rot. Bonds4

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

[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 66146673) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID66146673
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESNCc1n[nH]c(CSc2cccc(Cl)c2)n1
InChIInChI=1S/C10H11ClN4S/c11-7-2-1-3-8(4-7)16-6-10-13-9(5-12)14-15-10/h1-4H,5-6,12H2,(H,13,14,15)
InChIKeyFKFVKKABYLCGMT-UHFFFAOYSA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66064553
3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66072327
3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66143039
3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 65143834
2-[2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine
CID 66148751
3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66148676
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475713
5-chloro-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 66146272
3,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 63539043
4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-cyclopropylpyrimidine
CID 66147650
[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82481641

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine (CID 66146673) is [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine is NCc1n[nH]c(CSc2cccc(Cl)c2)n1.
What is the InChIKey of [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is FKFVKKABYLCGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c11-7-2-1-3-8(4-7)16-6-10-13-9(5-12)14-15-10/h1-4H,5-6,12H2,(H,13,14,15).
What are the key properties of [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine?
[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 254.75 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 66146673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).