(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine

C20H27ClN4O — CID 155491396

IUPAC(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
SMILESCO[C@@H]1CC[C@H](c2nc(C3CCCC3)nn2-c2ccccc2Cl)C[C@H]1N
InChIInChI=1S/C20H27ClN4O/c1-26-18-11-10-14(12-16(18)22)20-23-19(13-6-2-3-7-13)24-25(20)17-9-5-4-8-15(17)21/h4-5,8-9,13-14,16,18H,2-3,6-7,10-12,22H2,1H3/t14-,16+,18+/m0/s1
InChIKeyRGFAIYXATLZLGA-YXJHDRRASA-N
MW374.92 g/mol
LogP4.19
Rot. Bonds4

About (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine

(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine (PubChem CID 155491396) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
PubChem CID155491396
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
SMILESCO[C@@H]1CC[C@H](c2nc(C3CCCC3)nn2-c2ccccc2Cl)C[C@H]1N
InChIInChI=1S/C20H27ClN4O/c1-26-18-11-10-14(12-16(18)22)20-23-19(13-6-2-3-7-13)24-25(20)17-9-5-4-8-15(17)21/h4-5,8-9,13-14,16,18H,2-3,6-7,10-12,22H2,1H3/t14-,16+,18+/m0/s1
InChIKeyRGFAIYXATLZLGA-YXJHDRRASA-N
XLogP4.19
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
The IUPAC name of (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine (CID 155491396) is (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine.
What is the SMILES notation for (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
The canonical SMILES for (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine is CO[C@@H]1CC[C@H](c2nc(C3CCCC3)nn2-c2ccccc2Cl)C[C@H]1N.
What is the InChIKey of (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
The InChIKey is RGFAIYXATLZLGA-YXJHDRRASA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-26-18-11-10-14(12-16(18)22)20-23-19(13-6-2-3-7-13)24-25(20)17-9-5-4-8-15(17)21/h4-5,8-9,13-14,16,18H,2-3,6-7,10-12,22H2,1H3/t14-,16+,18+/m0/s1.
What are the key properties of (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine?
(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine has a molecular weight of 374.92 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine is sourced from PubChem (CID 155491396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).