1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide

C24H35N9O2 — CID 144992924

IUPAC1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide
SMILESCN1NN(CCCCn2cc(NC(=O)CC3CCCCC3)nn2)C=C1C(=O)NCc1cccnc1
InChIInChI=1S/C24H35N9O2/c1-31-21(24(35)26-16-20-10-7-11-25-15-20)17-33(30-31)13-6-5-12-32-18-22(28-29-32)27-23(34)14-19-8-3-2-4-9-19/h7,10-11,15,17-19,30H,2-6,8-9,12-14,16H2,1H3,(H,26,35)(H,27,34)
InChIKeyCVSMNRUZGBWNRO-UHFFFAOYSA-N
MW481.61 g/mol
LogP2.19
Rot. Bonds11

About 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide

1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide (PubChem CID 144992924) has the molecular formula C24H35N9O2 and a molecular weight of 481.61 g/mol. Its IUPAC name is 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide
PubChem CID144992924
Molecular FormulaC24H35N9O2
Molecular Weight481.61 g/mol
Exact Mass481.29
IUPAC Name1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide
SMILESCN1NN(CCCCn2cc(NC(=O)CC3CCCCC3)nn2)C=C1C(=O)NCc1cccnc1
InChIInChI=1S/C24H35N9O2/c1-31-21(24(35)26-16-20-10-7-11-25-15-20)17-33(30-31)13-6-5-12-32-18-22(28-29-32)27-23(34)14-19-8-3-2-4-9-19/h7,10-11,15,17-19,30H,2-6,8-9,12-14,16H2,1H3,(H,26,35)(H,27,34)
InChIKeyCVSMNRUZGBWNRO-UHFFFAOYSA-N
XLogP2.19
TPSA120.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640748
2-methyl-N-[1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]propanamide
CID 112522212
N-[[4-[(2-cyclohexylacetyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925756
1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide
CID 146527007
2-piperidin-3-yl-N-(pyridin-3-ylmethyl)acetamide
CID 62675411
(Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 144993322
2-cyclohexyl-N-[4-(pyridin-3-ylmethylamino)cyclohexyl]acetamide
CID 169215534
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 79607003
ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate
CID 112535530
N-(1-methyltriazol-4-yl)-2-pyridin-3-ylacetamide
CID 112535349
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
N-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926494

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide (CID 144992924) is 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide is CN1NN(CCCCn2cc(NC(=O)CC3CCCCC3)nn2)C=C1C(=O)NCc1cccnc1.
What is the InChIKey of 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide?
The InChIKey is CVSMNRUZGBWNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N9O2/c1-31-21(24(35)26-16-20-10-7-11-25-15-20)17-33(30-31)13-6-5-12-32-18-22(28-29-32)27-23(34)14-19-8-3-2-4-9-19/h7,10-11,15,17-19,30H,2-6,8-9,12-14,16H2,1H3,(H,26,35)(H,27,34).
What are the key properties of 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide?
1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide has a molecular weight of 481.61 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 144992924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).