[1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine

C8H9ClN4S — CID 130534603

IUPAC[1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(Cc2sccc2Cl)n1
InChIInChI=1S/C8H9ClN4S/c9-6-1-2-14-7(6)4-13-5-11-8(3-10)12-13/h1-2,5H,3-4,10H2
InChIKeySTEHYXMYOSXCKF-UHFFFAOYSA-N
MW228.71 g/mol
LogP1.50
Rot. Bonds3

About [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine

[1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 130534603) has the molecular formula C8H9ClN4S and a molecular weight of 228.71 g/mol. Its IUPAC name is [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID130534603
Molecular FormulaC8H9ClN4S
Molecular Weight228.71 g/mol
Exact Mass228.02
IUPAC Name[1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(Cc2sccc2Cl)n1
InChIInChI=1S/C8H9ClN4S/c9-6-1-2-14-7(6)4-13-5-11-8(3-10)12-13/h1-2,5H,3-4,10H2
InChIKeySTEHYXMYOSXCKF-UHFFFAOYSA-N
XLogP1.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.71
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chlorothiophen-2-yl)methyl]pyrazol-3-amine
CID 130534349
[1-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 102619772
[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 114859929
[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 62949782
[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82924780
[1-(cyclopenten-1-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 130961499
2-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine
CID 120846234
2-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120846233
1-[(3-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 120833625
[1-[(3-chlorothiophen-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120846944
3-[(3-chlorothiophen-2-yl)methyl]pyridin-2-amine
CID 107360745
[1-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methanamine
CID 83825049

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine (CID 130534603) is [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine is NCc1ncn(Cc2sccc2Cl)n1.
What is the InChIKey of [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is STEHYXMYOSXCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4S/c9-6-1-2-14-7(6)4-13-5-11-8(3-10)12-13/h1-2,5H,3-4,10H2.
What are the key properties of [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine?
[1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 228.71 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 130534603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).