1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine

C7H7ClN4S — CID 60911732

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2ccc(Cl)s2)n1
InChIInChI=1S/C7H7ClN4S/c8-6-2-1-5(13-6)3-12-4-10-7(9)11-12/h1-2,4H,3H2,(H2,9,11)
InChIKeyAYYNQELATCSMAP-UHFFFAOYSA-N
MW214.68 g/mol
LogP1.62
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine

1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine (PubChem CID 60911732) has the molecular formula C7H7ClN4S and a molecular weight of 214.68 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine
PubChem CID60911732
Molecular FormulaC7H7ClN4S
Molecular Weight214.68 g/mol
Exact Mass214.01
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2ccc(Cl)s2)n1
InChIInChI=1S/C7H7ClN4S/c8-6-2-1-5(13-6)3-12-4-10-7(9)11-12/h1-2,4H,3H2,(H2,9,11)
InChIKeyAYYNQELATCSMAP-UHFFFAOYSA-N
XLogP1.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine (CID 60911732) is 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine is Nc1ncn(Cc2ccc(Cl)s2)n1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is AYYNQELATCSMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4S/c8-6-2-1-5(13-6)3-12-4-10-7(9)11-12/h1-2,4H,3H2,(H2,9,11).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine?
1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 214.68 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 60911732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).