8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide

C19H16ClN5O2 — CID 21413379

IUPAC8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
SMILESCN(C)C(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2O
InChIInChI=1S/C19H16ClN5O2/c1-24(2)19(27)16-22-17-18(26)21-15(11-6-4-3-5-7-11)13-10-12(20)8-9-14(13)25(17)23-16/h3-10,18,26H,1-2H3
InChIKeyATHDLOSMRGVWDZ-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.46
Rot. Bonds2

About 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide

8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide (PubChem CID 21413379) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide.

Molecular Properties

Compound Name8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
PubChem CID21413379
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
SMILESCN(C)C(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2O
InChIInChI=1S/C19H16ClN5O2/c1-24(2)19(27)16-22-17-18(26)21-15(11-6-4-3-5-7-11)13-10-12(20)8-9-14(13)25(17)23-16/h3-10,18,26H,1-2H3
InChIKeyATHDLOSMRGVWDZ-UHFFFAOYSA-N
XLogP2.46
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
The IUPAC name of 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide (CID 21413379) is 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide.
What is the SMILES notation for 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
The canonical SMILES for 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide is CN(C)C(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2O.
What is the InChIKey of 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
The InChIKey is ATHDLOSMRGVWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-24(2)19(27)16-22-17-18(26)21-15(11-6-4-3-5-7-11)13-10-12(20)8-9-14(13)25(17)23-16/h3-10,18,26H,1-2H3.
What are the key properties of 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide has a molecular weight of 381.82 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide is sourced from PubChem (CID 21413379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).