3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine

C27H31N5OS — CID 139298916

IUPAC3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C
InChIInChI=1S/C27H31N5OS/c1-20(2)29-16-7-9-22-13-14-24(17-21(22)3)33-19-26-30-31-27(34-25-11-5-4-6-12-25)32(26)23-10-8-15-28-18-23/h5,8,10-11,13-15,17-18,20,25,29H,4,6,12,16,19H2,1-3H3
InChIKeyFHKWWVGFMMYWHD-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.10
Rot. Bonds8

About 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine (PubChem CID 139298916) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine
PubChem CID139298916
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C
InChIInChI=1S/C27H31N5OS/c1-20(2)29-16-7-9-22-13-14-24(17-21(22)3)33-19-26-30-31-27(34-25-11-5-4-6-12-25)32(26)23-10-8-15-28-18-23/h5,8,10-11,13-15,17-18,20,25,29H,4,6,12,16,19H2,1-3H3
InChIKeyFHKWWVGFMMYWHD-UHFFFAOYSA-N
XLogP5.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
The IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine (CID 139298916) is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C.
What is the InChIKey of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
The InChIKey is FHKWWVGFMMYWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-20(2)29-16-7-9-22-13-14-24(17-21(22)3)33-19-26-30-31-27(34-25-11-5-4-6-12-25)32(26)23-10-8-15-28-18-23/h5,8,10-11,13-15,17-18,20,25,29H,4,6,12,16,19H2,1-3H3.
What are the key properties of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine has a molecular weight of 473.65 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine is sourced from PubChem (CID 139298916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).