(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide

C15H20N6O — CID 91763258

IUPAC(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide
SMILESNc1n[nH]c(CNC(=O)[C@@H]2CCCN2Cc2ccccc2)n1
InChIInChI=1S/C15H20N6O/c16-15-18-13(19-20-15)9-17-14(22)12-7-4-8-21(12)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,22)(H3,16,18,19,20)/t12-/m0/s1
InChIKeyMHQPQCFTRSCSLX-LBPRGKRZSA-N
MW300.37 g/mol
LogP0.67
Rot. Bonds5

About (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide

(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide (PubChem CID 91763258) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide
PubChem CID91763258
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide
SMILESNc1n[nH]c(CNC(=O)[C@@H]2CCCN2Cc2ccccc2)n1
InChIInChI=1S/C15H20N6O/c16-15-18-13(19-20-15)9-17-14(22)12-7-4-8-21(12)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,22)(H3,16,18,19,20)/t12-/m0/s1
InChIKeyMHQPQCFTRSCSLX-LBPRGKRZSA-N
XLogP0.67
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2R)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 124620835
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 51094960
(2S)-1-benzyl-N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 91788449
1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 167795546
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
CID 120566843
(2S)-1-benzyl-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 95772040
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
1-benzyl-N-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 119514658
1-benzyl-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
CID 47390330
(2R)-1-benzyl-N-[2-(2H-tetrazol-5-yl)ethyl]piperidine-2-carboxamide
CID 124758816
(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 125136876

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide (CID 91763258) is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide is Nc1n[nH]c(CNC(=O)[C@@H]2CCCN2Cc2ccccc2)n1.
What is the InChIKey of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide?
The InChIKey is MHQPQCFTRSCSLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N6O/c16-15-18-13(19-20-15)9-17-14(22)12-7-4-8-21(12)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,22)(H3,16,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide?
(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide has a molecular weight of 300.37 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91763258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).