N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide

C24H27N7O — CID 42852425

IUPACN-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n23)CC1
InChIInChI=1S/C24H27N7O/c1-3-25-24(32)30-13-7-12-29(14-15-30)23-26-20-11-5-4-10-19(20)22-28-27-21(31(22)23)18-9-6-8-17(2)16-18/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H,25,32)
InChIKeyKBXCPHLZNZVMGY-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.49
Rot. Bonds3

About N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide

N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide (PubChem CID 42852425) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
PubChem CID42852425
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC NameN-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n23)CC1
InChIInChI=1S/C24H27N7O/c1-3-25-24(32)30-13-7-12-29(14-15-30)23-26-20-11-5-4-10-19(20)22-28-27-21(31(22)23)18-9-6-8-17(2)16-18/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H,25,32)
InChIKeyKBXCPHLZNZVMGY-UHFFFAOYSA-N
XLogP3.49
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-ethylpiperazine-1-carboxamide
CID 42864964
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045102
(2S)-1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98443889
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide
CID 46064586
3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064737
cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045091
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 42864741
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46064126

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide (CID 42852425) is N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n23)CC1.
What is the InChIKey of N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is KBXCPHLZNZVMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-3-25-24(32)30-13-7-12-29(14-15-30)23-26-20-11-5-4-10-19(20)22-28-27-21(31(22)23)18-9-6-8-17(2)16-18/h4-6,8-11,16H,3,7,12-15H2,1-2H3,(H,25,32).
What are the key properties of N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide?
N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42852425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).