1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide

C19H26ClN5O2 — CID 42324185

IUPAC1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(C2CCC(NCc3cc(Cl)ccc3O)CC2)nn1
InChIInChI=1S/C19H26ClN5O2/c1-12(2)22-19(27)17-11-25(24-23-17)16-6-4-15(5-7-16)21-10-13-9-14(20)3-8-18(13)26/h3,8-9,11-12,15-16,21,26H,4-7,10H2,1-2H3,(H,22,27)
InChIKeyBWRZYWATTZTBCQ-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.05
Rot. Bonds6

About 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide

1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 42324185) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID42324185
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC Name1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(C2CCC(NCc3cc(Cl)ccc3O)CC2)nn1
InChIInChI=1S/C19H26ClN5O2/c1-12(2)22-19(27)17-11-25(24-23-17)16-6-4-15(5-7-16)21-10-13-9-14(20)3-8-18(13)26/h3,8-9,11-12,15-16,21,26H,4-7,10H2,1-2H3,(H,22,27)
InChIKeyBWRZYWATTZTBCQ-UHFFFAOYSA-N
XLogP3.05
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42364382
[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42398197
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
CID 43278086
N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide
CID 26347730
methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 26352779
N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119776568
1-[4-[(3-chlorobenzoyl)amino]cyclohexyl]-N-cyclopropyltriazole-4-carboxamide
CID 42376894
1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119813950
2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol
CID 55062770
N-cyclopentyl-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 42419244
N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119794039

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide (CID 42324185) is 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide is CC(C)NC(=O)c1cn(C2CCC(NCc3cc(Cl)ccc3O)CC2)nn1.
What is the InChIKey of 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is BWRZYWATTZTBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2/c1-12(2)22-19(27)17-11-25(24-23-17)16-6-4-15(5-7-16)21-10-13-9-14(20)3-8-18(13)26/h3,8-9,11-12,15-16,21,26H,4-7,10H2,1-2H3,(H,22,27).
What are the key properties of 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 391.90 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 42324185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).