1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C8H9ClN4S — CID 60978895

IUPAC1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESClc1ccc(CNCc2ncn[nH]2)s1
InChIInChI=1S/C8H9ClN4S/c9-7-2-1-6(14-7)3-10-4-8-11-5-12-13-8/h1-2,5,10H,3-4H2,(H,11,12,13)
InChIKeyYQEIMFLBYAMFSQ-UHFFFAOYSA-N
MW228.71 g/mol
LogP1.81
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 60978895) has the molecular formula C8H9ClN4S and a molecular weight of 228.71 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID60978895
Molecular FormulaC8H9ClN4S
Molecular Weight228.71 g/mol
Exact Mass228.02
IUPAC Name1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESClc1ccc(CNCc2ncn[nH]2)s1
InChIInChI=1S/C8H9ClN4S/c9-7-2-1-6(14-7)3-10-4-8-11-5-12-13-8/h1-2,5,10H,3-4H2,(H,11,12,13)
InChIKeyYQEIMFLBYAMFSQ-UHFFFAOYSA-N
XLogP1.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.71
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 60978895) is 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is Clc1ccc(CNCc2ncn[nH]2)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is YQEIMFLBYAMFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4S/c9-7-2-1-6(14-7)3-10-4-8-11-5-12-13-8/h1-2,5,10H,3-4H2,(H,11,12,13).
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 228.71 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 60978895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).