1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide

C21H30N6O — CID 98313560

IUPAC1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESCc1ccc(N2CC[C@@H](CNC(=O)c3cn(C4CCC(N)CC4)nn3)C2)cc1
InChIInChI=1S/C21H30N6O/c1-15-2-6-18(7-3-15)26-11-10-16(13-26)12-23-21(28)20-14-27(25-24-20)19-8-4-17(22)5-9-19/h2-3,6-7,14,16-17,19H,4-5,8-13,22H2,1H3,(H,23,28)/t16-,17?,19?/m0/s1
InChIKeyQZJHCXZYCHMUSI-MUYFXNHWSA-N
MW382.51 g/mol
LogP2.29
Rot. Bonds5

About 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide (PubChem CID 98313560) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide
PubChem CID98313560
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESCc1ccc(N2CC[C@@H](CNC(=O)c3cn(C4CCC(N)CC4)nn3)C2)cc1
InChIInChI=1S/C21H30N6O/c1-15-2-6-18(7-3-15)26-11-10-16(13-26)12-23-21(28)20-14-27(25-24-20)19-8-4-17(22)5-9-19/h2-3,6-7,14,16-17,19H,4-5,8-13,22H2,1H3,(H,23,28)/t16-,17?,19?/m0/s1
InChIKeyQZJHCXZYCHMUSI-MUYFXNHWSA-N
XLogP2.29
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
CID 125172091
1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
CID 43071245
1-(4-aminocyclohexyl)-N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 154917173
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
2-methoxy-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110413741
1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
CID 110640390
N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 125175762
1-(4-aminocyclohexyl)-N-[2-[methyl(methylsulfonyl)amino]ethyl]triazole-4-carboxamide
CID 70706077
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 131926858
1-(2-aminoethyl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide;hydrochloride
CID 154897288
N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119898869
N-(cyclopropylmethyl)-1-(1-propylsulfonylazetidin-3-yl)triazole-4-carboxamide
CID 91911462

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide (CID 98313560) is 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide is Cc1ccc(N2CC[C@@H](CNC(=O)c3cn(C4CCC(N)CC4)nn3)C2)cc1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The InChIKey is QZJHCXZYCHMUSI-MUYFXNHWSA-N. The full InChI is InChI=1S/C21H30N6O/c1-15-2-6-18(7-3-15)26-11-10-16(13-26)12-23-21(28)20-14-27(25-24-20)19-8-4-17(22)5-9-19/h2-3,6-7,14,16-17,19H,4-5,8-13,22H2,1H3,(H,23,28)/t16-,17?,19?/m0/s1.
What are the key properties of 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 98313560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).