N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

C14H22ClN5O — CID 154913583

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1nncn1C1CCCCC1)C1C=CCN1
InChIInChI=1S/C14H21N5O.ClH/c20-14(12-7-4-8-15-12)16-9-13-18-17-10-19(13)11-5-2-1-3-6-11;/h4,7,10-12,15H,1-3,5-6,8-9H2,(H,16,20);1H
InChIKeyFYGKDJLFOSAZNX-UHFFFAOYSA-N
MW311.82 g/mol
LogP1.35
Rot. Bonds4

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 154913583) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID154913583
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1nncn1C1CCCCC1)C1C=CCN1
InChIInChI=1S/C14H21N5O.ClH/c20-14(12-7-4-8-15-12)16-9-13-18-17-10-19(13)11-5-2-1-3-6-11;/h4,7,10-12,15H,1-3,5-6,8-9H2,(H,16,20);1H
InChIKeyFYGKDJLFOSAZNX-UHFFFAOYSA-N
XLogP1.35
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
CID 95707492
1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 46990845
(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 118762204
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 90650095
(3R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 95140980
(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97155470
(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
CID 97189861
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide
CID 77092303
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(methanesulfonamido)propanamide
CID 91843426
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 90647930
5-chloro-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90653950
(2R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
CID 97209515

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (CID 154913583) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is Cl.O=C(NCc1nncn1C1CCCCC1)C1C=CCN1.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is FYGKDJLFOSAZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O.ClH/c20-14(12-7-4-8-15-12)16-9-13-18-17-10-19(13)11-5-2-1-3-6-11;/h4,7,10-12,15H,1-3,5-6,8-9H2,(H,16,20);1H.
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 311.82 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 154913583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).