5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine

C9H11ClN4S — CID 103400498

IUPAC5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2scc(C)c2Cl)n1C
InChIInChI=1S/C9H11ClN4S/c1-5-4-15-7(6(5)10)8-12-13-9(11-2)14(8)3/h4H,1-3H3,(H,11,13)
InChIKeyCBFIFKOZUXCXIG-UHFFFAOYSA-N
MW242.74 g/mol
LogP2.55
Rot. Bonds2

About 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine

5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 103400498) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID103400498
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC Name5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2scc(C)c2Cl)n1C
InChIInChI=1S/C9H11ClN4S/c1-5-4-15-7(6(5)10)8-12-13-9(11-2)14(8)3/h4H,1-3H3,(H,11,13)
InChIKeyCBFIFKOZUXCXIG-UHFFFAOYSA-N
XLogP2.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine (CID 103400498) is 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine is CNc1nnc(-c2scc(C)c2Cl)n1C.
What is the InChIKey of 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is CBFIFKOZUXCXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c1-5-4-15-7(6(5)10)8-12-13-9(11-2)14(8)3/h4H,1-3H3,(H,11,13).
What are the key properties of 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine?
5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 242.74 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylthiophen-2-yl)-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 103400498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).