(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride

C18H27ClN4O — CID 155940653

IUPAC(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride
SMILESCO[C@@H]1C[C@@H](c2nc(C)nn2-c2ccc(C)cc2C)CC[C@H]1N.Cl
InChIInChI=1S/C18H26N4O.ClH/c1-11-5-8-16(12(2)9-11)22-18(20-13(3)21-22)14-6-7-15(19)17(10-14)23-4;/h5,8-9,14-15,17H,6-7,10,19H2,1-4H3;1H/t14-,15+,17+;/m0./s1
InChIKeyKOIDYOPWZCYJAL-FFMLRVAQSA-N
MW350.89 g/mol
LogP3.22
Rot. Bonds3

About (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride

(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride (PubChem CID 155940653) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride
PubChem CID155940653
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride
SMILESCO[C@@H]1C[C@@H](c2nc(C)nn2-c2ccc(C)cc2C)CC[C@H]1N.Cl
InChIInChI=1S/C18H26N4O.ClH/c1-11-5-8-16(12(2)9-11)22-18(20-13(3)21-22)14-6-7-15(19)17(10-14)23-4;/h5,8-9,14-15,17H,6-7,10,19H2,1-4H3;1H/t14-,15+,17+;/m0./s1
InChIKeyKOIDYOPWZCYJAL-FFMLRVAQSA-N
XLogP3.22
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155938181
2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155498067
(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
CID 155491396
(1R,2R,4S)-2-amino-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159060
(1S,2S,4S)-4-[5-[(4-fluorophenoxy)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
CID 155505046
2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155492948
(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride
CID 155940957
3-cyclopropyl-1-(2,4-dimethylphenyl)pyrazole-5-carboxylic acid
CID 83731165
1-(2,5-dimethylphenyl)-3-(methoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole
CID 131952845
1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole
CID 95200424
(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155493040
1-(2,4-dimethylphenyl)-5-methylpyrazol-3-amine
CID 62679820

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride?
The IUPAC name of (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride (CID 155940653) is (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride.
What is the SMILES notation for (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride?
The canonical SMILES for (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride is CO[C@@H]1C[C@@H](c2nc(C)nn2-c2ccc(C)cc2C)CC[C@H]1N.Cl.
What is the InChIKey of (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride?
The InChIKey is KOIDYOPWZCYJAL-FFMLRVAQSA-N. The full InChI is InChI=1S/C18H26N4O.ClH/c1-11-5-8-16(12(2)9-11)22-18(20-13(3)21-22)14-6-7-15(19)17(10-14)23-4;/h5,8-9,14-15,17H,6-7,10,19H2,1-4H3;1H/t14-,15+,17+;/m0./s1.
What are the key properties of (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride?
(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 155940653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).