acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol

C24H31N5O4 — CID 155972206

About acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol

acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 155972206) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
• PubChem CID: 155972206
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
• SMILES: CC(=O)O.COc1ccccc1Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccncc2C)n1
• InChI: InChI=1S/C22H27N5O2.C2H4O2/c1-14-13-24-10-9-18(14)27-22(16-7-8-19(28)17(23)11-16)25-21(26-27)12-15-5-3-4-6-20(15)29-2;1-2(3)4/h3-6,9-10,13,16-17,19,28H,7-8,11-12,23H2,1-2H3;1H3,(H,3,4)/t16-,17+,19+;/m0./s1
• InChIKey: ULBLGSIXEOGMJP-DRSYXNBCSA-N
• XLogP: 2.62
• TPSA: 136.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?

The IUPAC name of acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol (CID 155972206) is acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol.

What is the SMILES notation for acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?

The canonical SMILES for acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol is CC(=O)O.COc1ccccc1Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccncc2C)n1.

What is the InChIKey of acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?

The InChIKey is ULBLGSIXEOGMJP-DRSYXNBCSA-N. The full InChI is InChI=1S/C22H27N5O2.C2H4O2/c1-14-13-24-10-9-18(14)27-22(16-7-8-19(28)17(23)11-16)25-21(26-27)12-15-5-3-4-6-20(15)29-2;1-2(3)4/h3-6,9-10,13,16-17,19,28H,7-8,11-12,23H2,1-2H3;1H3,(H,3,4)/t16-,17+,19+;/m0./s1.

What are the key properties of acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?

acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 453.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 155972206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).