[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C22H27N7O — CID 55910905

IUPAC[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCCC3c3nnc4n3CCCCC4)c2C)c1
InChIInChI=1S/C22H27N7O/c1-15-8-6-9-17(14-15)29-16(2)20(24-26-29)22(30)27-13-7-10-18(27)21-25-23-19-11-4-3-5-12-28(19)21/h6,8-9,14,18H,3-5,7,10-13H2,1-2H3
InChIKeyZRHZUEMZUYNAPX-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.18
Rot. Bonds3

About [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 55910905) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID55910905
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCCC3c3nnc4n3CCCCC4)c2C)c1
InChIInChI=1S/C22H27N7O/c1-15-8-6-9-17(14-15)29-16(2)20(24-26-29)22(30)27-13-7-10-18(27)21-25-23-19-11-4-3-5-12-28(19)21/h6,8-9,14,18H,3-5,7,10-13H2,1-2H3
InChIKeyZRHZUEMZUYNAPX-UHFFFAOYSA-N
XLogP3.18
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone
CID 55856049
2-[(3-methylphenyl)methylsulfanyl]-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 55618537
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508
(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 95153294
(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874115
[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methanone
CID 126776787
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412
[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 55889459
N-(4-methoxyphenyl)-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 55872290
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 55910905) is [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is Cc1cccc(-n2nnc(C(=O)N3CCCC3c3nnc4n3CCCCC4)c2C)c1.
What is the InChIKey of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZRHZUEMZUYNAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-15-8-6-9-17(14-15)29-16(2)20(24-26-29)22(30)27-13-7-10-18(27)21-25-23-19-11-4-3-5-12-28(19)21/h6,8-9,14,18H,3-5,7,10-13H2,1-2H3.
What are the key properties of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 405.51 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55910905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).