N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide

C18H17ClN4O — CID 155945933

IUPACN-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc21
InChIInChI=1S/C18H17ClN4O/c1-22-17-9-4-13(10-16(17)20-21-22)18(24)23(15-7-8-15)11-12-2-5-14(19)6-3-12/h2-6,9-10,15H,7-8,11H2,1H3
InChIKeyCJSHKAMGQWPNEC-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.43
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide

N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide (PubChem CID 155945933) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide
PubChem CID155945933
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC NameN-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc21
InChIInChI=1S/C18H17ClN4O/c1-22-17-9-4-13(10-16(17)20-21-22)18(24)23(15-7-8-15)11-12-2-5-14(19)6-3-12/h2-6,9-10,15H,7-8,11H2,1H3
InChIKeyCJSHKAMGQWPNEC-UHFFFAOYSA-N
XLogP3.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide (CID 155945933) is N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide?
The InChIKey is CJSHKAMGQWPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-22-17-9-4-13(10-16(17)20-21-22)18(24)23(15-7-8-15)11-12-2-5-14(19)6-3-12/h2-6,9-10,15H,7-8,11H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide?
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-cyclopropyl-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 155945933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).