N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide

C14H11ClN4OS — CID 25163770

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H11ClN4OS/c1-9-4-5-21-13(9)14(20)18-11-6-10(15)2-3-12(11)19-8-16-7-17-19/h2-8H,1H3,(H,18,20)
InChIKeyKAVDEHMUHPUXRQ-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.54
Rot. Bonds3

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 25163770) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID25163770
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H11ClN4OS/c1-9-4-5-21-13(9)14(20)18-11-6-10(15)2-3-12(11)19-8-16-7-17-19/h2-8H,1H3,(H,18,20)
InChIKeyKAVDEHMUHPUXRQ-UHFFFAOYSA-N
XLogP3.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide (CID 25163770) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is KAVDEHMUHPUXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c1-9-4-5-21-13(9)14(20)18-11-6-10(15)2-3-12(11)19-8-16-7-17-19/h2-8H,1H3,(H,18,20).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 318.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 25163770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).