N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide

C18H13ClN4OS — CID 1371679

IUPACN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cccs4)cc3n2)cc1Cl
InChIInChI=1S/C18H13ClN4OS/c1-11-4-6-13(10-14(11)19)23-21-15-7-5-12(9-16(15)22-23)20-18(24)17-3-2-8-25-17/h2-10H,1H3,(H,20,24)
InChIKeyDFSYEPHLYRRNEO-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.70
Rot. Bonds3

About N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide

N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide (PubChem CID 1371679) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
PubChem CID1371679
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC NameN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cccs4)cc3n2)cc1Cl
InChIInChI=1S/C18H13ClN4OS/c1-11-4-6-13(10-14(11)19)23-21-15-7-5-12(9-16(15)22-23)20-18(24)17-3-2-8-25-17/h2-10H,1H3,(H,20,24)
InChIKeyDFSYEPHLYRRNEO-UHFFFAOYSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide (CID 1371679) is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide is Cc1ccc(-n2nc3ccc(NC(=O)c4cccs4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide?
The InChIKey is DFSYEPHLYRRNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c1-11-4-6-13(10-14(11)19)23-21-15-7-5-12(9-16(15)22-23)20-18(24)17-3-2-8-25-17/h2-10H,1H3,(H,20,24).
What are the key properties of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide?
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide has a molecular weight of 368.85 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1371679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).