3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide

C19H19ClN4O — CID 70197367

IUPAC3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(nnn3CC3CC3)c2Cl)c1
InChIInChI=1S/C19H19ClN4O/c1-23(2)19(25)14-5-3-4-13(10-14)15-8-9-16-18(17(15)20)21-22-24(16)11-12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3
InChIKeyGDXFZVLYBJKZNP-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.86
Rot. Bonds4

About 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide

3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide (PubChem CID 70197367) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide
PubChem CID70197367
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(nnn3CC3CC3)c2Cl)c1
InChIInChI=1S/C19H19ClN4O/c1-23(2)19(25)14-5-3-4-13(10-14)15-8-9-16-18(17(15)20)21-22-24(16)11-12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3
InChIKeyGDXFZVLYBJKZNP-UHFFFAOYSA-N
XLogP3.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide (CID 70197367) is 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc3c(nnn3CC3CC3)c2Cl)c1.
What is the InChIKey of 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide?
The InChIKey is GDXFZVLYBJKZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-23(2)19(25)14-5-3-4-13(10-14)15-8-9-16-18(17(15)20)21-22-24(16)11-12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3.
What are the key properties of 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide?
3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide has a molecular weight of 354.84 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).