6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide

C14H11ClN4O — CID 66682959

IUPAC6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide
SMILESCN(C(=O)n1nnc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C14H11ClN4O/c1-18(11-5-3-2-4-6-11)14(20)19-13-9-10(15)7-8-12(13)16-17-19/h2-9H,1H3
InChIKeyLFWGEYVLBHHERS-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.19
Rot. Bonds1

About 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide

6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide (PubChem CID 66682959) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide.

Molecular Properties

Compound Name6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide
PubChem CID66682959
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide
SMILESCN(C(=O)n1nnc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C14H11ClN4O/c1-18(11-5-3-2-4-6-11)14(20)19-13-9-10(15)7-8-12(13)16-17-19/h2-9H,1H3
InChIKeyLFWGEYVLBHHERS-UHFFFAOYSA-N
XLogP3.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide?
The IUPAC name of 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide (CID 66682959) is 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide.
What is the SMILES notation for 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide?
The canonical SMILES for 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide is CN(C(=O)n1nnc2ccc(Cl)cc21)c1ccccc1.
What is the InChIKey of 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide?
The InChIKey is LFWGEYVLBHHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c1-18(11-5-3-2-4-6-11)14(20)19-13-9-10(15)7-8-12(13)16-17-19/h2-9H,1H3.
What are the key properties of 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide?
6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide has a molecular weight of 286.72 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide is sourced from PubChem (CID 66682959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).