N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide

C18H23ClN4O2 — CID 126470559

IUPACN-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)NC(C)c2nc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-11(20-18(24)13-5-9-15(25-2)10-6-13)16-21-17(23-22-16)12-3-7-14(19)8-4-12/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyOYGQVKACKWXWJT-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.51
Rot. Bonds5

About N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide

N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 126470559) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID126470559
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC NameN-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)NC(C)c2nc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-11(20-18(24)13-5-9-15(25-2)10-6-13)16-21-17(23-22-16)12-3-7-14(19)8-4-12/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyOYGQVKACKWXWJT-UHFFFAOYSA-N
XLogP3.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
CID 7451536
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 83280920
1-(4-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 16674426
N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 51493984
3-cyclopentyl-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 16672583
methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate
CID 176827252
3-(4-chlorophenyl)-5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368247
2-(3-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 16674422
2-hydroxy-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 143616095
N-(4-methoxycyclohexyl)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 75535641
2-(cyclopropanecarbonylamino)-N-[1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]pyridine-4-carboxamide
CID 138997833
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide (CID 126470559) is N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)NC(C)c2nc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is OYGQVKACKWXWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-11(20-18(24)13-5-9-15(25-2)10-6-13)16-21-17(23-22-16)12-3-7-14(19)8-4-12/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide?
N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 126470559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).