(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol

C20H23N5O — CID 155493040

IUPAC(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCc1ccccc1-n1nc(-c2ccccn2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C20H23N5O/c1-13-6-2-3-8-17(13)25-20(14-9-10-18(26)15(21)12-14)23-19(24-25)16-7-4-5-11-22-16/h2-8,11,14-15,18,26H,9-10,12,21H2,1H3/t14-,15+,18+/m0/s1
InChIKeyHPPSEIKJGSRMTP-HDMKZQKVSA-N
MW349.44 g/mol
LogP2.59
Rot. Bonds3

About (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol

(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 155493040) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
PubChem CID155493040
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCc1ccccc1-n1nc(-c2ccccn2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C20H23N5O/c1-13-6-2-3-8-17(13)25-20(14-9-10-18(26)15(21)12-14)23-19(24-25)16-7-4-5-11-22-16/h2-8,11,14-15,18,26H,9-10,12,21H2,1H3/t14-,15+,18+/m0/s1
InChIKeyHPPSEIKJGSRMTP-HDMKZQKVSA-N
XLogP2.59
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The IUPAC name of (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol (CID 155493040) is (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol is Cc1ccccc1-n1nc(-c2ccccn2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1.
What is the InChIKey of (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The InChIKey is HPPSEIKJGSRMTP-HDMKZQKVSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13-6-2-3-8-17(13)25-20(14-9-10-18(26)15(21)12-14)23-19(24-25)16-7-4-5-11-22-16/h2-8,11,14-15,18,26H,9-10,12,21H2,1H3/t14-,15+,18+/m0/s1.
What are the key properties of (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 349.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 155493040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).