(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide

C19H25N5O — CID 95153294

IUPAC(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H25N5O/c1-14-8-10-15(11-9-14)20-19(25)23-13-5-6-16(23)18-22-21-17-7-3-2-4-12-24(17)18/h8-11,16H,2-7,12-13H2,1H3,(H,20,25)/t16-/m1/s1
InChIKeyWEZMPZHLXLFFDJ-MRXNPFEDSA-N
MW339.44 g/mol
LogP3.68
Rot. Bonds2

About (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide

(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (PubChem CID 95153294) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
PubChem CID95153294
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C19H25N5O/c1-14-8-10-15(11-9-14)20-19(25)23-13-5-6-16(23)18-22-21-17-7-3-2-4-12-24(17)18/h8-11,16H,2-7,12-13H2,1H3,(H,20,25)/t16-/m1/s1
InChIKeyWEZMPZHLXLFFDJ-MRXNPFEDSA-N
XLogP3.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(5-methylthiophen-2-yl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 97071617
N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 71934345
(2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 97080630
N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 75377424
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 51962599
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
N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 86967284
N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 55488629
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
(2S)-2-(2-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855883
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 97255238

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (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) is (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cc1.
What is the InChIKey of (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is WEZMPZHLXLFFDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14-8-10-15(11-9-14)20-19(25)23-13-5-6-16(23)18-22-21-17-7-3-2-4-12-24(17)18/h8-11,16H,2-7,12-13H2,1H3,(H,20,25)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95153294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).