N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine

C30H35N5OS — CID 139298265

About N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine

N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine (PubChem CID 139298265) has the molecular formula C30H35N5OS and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine.

Molecular Properties

• Compound Name: N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine
• PubChem CID: 139298265
• Molecular Formula: C30H35N5OS
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC1CCCCC1
• InChI: InChI=1S/C30H35N5OS/c1-23-20-27(17-16-24(23)10-8-19-32-25-11-4-2-5-12-25)36-22-29-33-34-30(37-28-14-6-3-7-15-28)35(29)26-13-9-18-31-21-26/h6,9,13-14,16-18,20-21,25,28,32H,2-5,7,11-12,15,19,22H2,1H3
• InChIKey: ORUDNUNYPOIHKM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine?

The IUPAC name of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine (CID 139298265) is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine.

What is the SMILES notation for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine?

The canonical SMILES for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC1CCCCC1.

What is the InChIKey of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine?

The InChIKey is ORUDNUNYPOIHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5OS/c1-23-20-27(17-16-24(23)10-8-19-32-25-11-4-2-5-12-25)36-22-29-33-34-30(37-28-14-6-3-7-15-28)35(29)26-13-9-18-31-21-26/h6,9,13-14,16-18,20-21,25,28,32H,2-5,7,11-12,15,19,22H2,1H3.

What are the key properties of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine?

N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine has a molecular weight of 513.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine is sourced from PubChem (CID 139298265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).