[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol

C18H23ClN4O3 — CID 20751825

IUPAC[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol
SMILESCC1CC(CO)CC(C)C1Cc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C18H23ClN4O3/c1-10-5-12(9-24)6-11(2)14(10)8-17-20-18(22-21-17)13-3-4-15(19)16(7-13)23(25)26/h3-4,7,10-12,14,24H,5-6,8-9H2,1-2H3,(H,20,21,22)
InChIKeyXHJCIOPOVQMMHY-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.87
Rot. Bonds5

About [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol

[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol (PubChem CID 20751825) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol
PubChem CID20751825
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol
SMILESCC1CC(CO)CC(C)C1Cc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C18H23ClN4O3/c1-10-5-12(9-24)6-11(2)14(10)8-17-20-18(22-21-17)13-3-4-15(19)16(7-13)23(25)26/h3-4,7,10-12,14,24H,5-6,8-9H2,1-2H3,(H,20,21,22)
InChIKeyXHJCIOPOVQMMHY-UHFFFAOYSA-N
XLogP3.87
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
CID 43826469
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487757
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
(2,4,6-trimethylcyclohexyl) 2-[4-acetyl-5-(4-chloro-3-nitrophenyl)-1,2,4-triazol-3-yl]acetate
CID 21340127
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79600353
[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099046
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
5-chloro-4-(4-chloro-3-nitrophenyl)-1-(difluoromethyl)-2-methylimidazole
CID 21266798

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol?
The IUPAC name of [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol (CID 20751825) is [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol.
What is the SMILES notation for [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol?
The canonical SMILES for [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol is CC1CC(CO)CC(C)C1Cc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol?
The InChIKey is XHJCIOPOVQMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-10-5-12(9-24)6-11(2)14(10)8-17-20-18(22-21-17)13-3-4-15(19)16(7-13)23(25)26/h3-4,7,10-12,14,24H,5-6,8-9H2,1-2H3,(H,20,21,22).
What are the key properties of [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol?
[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol has a molecular weight of 378.86 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol is sourced from PubChem (CID 20751825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).