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

C24H25N5OS — CID 139298915

IUPAC3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCN
InChIInChI=1S/C24H25N5OS/c1-18-15-21(12-11-19(18)7-5-13-25)30-17-23-27-28-24(31-22-9-3-2-4-10-22)29(23)20-8-6-14-26-16-20/h3,6,8-9,11-12,14-16,22H,2,4,10,13,17,25H2,1H3
InChIKeyFDIRLYNFIQISHN-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.06
Rot. Bonds6

About 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-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]prop-2-yn-1-amine (PubChem CID 139298915) has the molecular formula C24H25N5OS and a molecular weight of 431.57 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]prop-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]prop-2-yn-1-amine
PubChem CID139298915
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCN
InChIInChI=1S/C24H25N5OS/c1-18-15-21(12-11-19(18)7-5-13-25)30-17-23-27-28-24(31-22-9-3-2-4-10-22)29(23)20-8-6-14-26-16-20/h3,6,8-9,11-12,14-16,22H,2,4,10,13,17,25H2,1H3
InChIKeyFDIRLYNFIQISHN-UHFFFAOYSA-N
XLogP4.06
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.06
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'}

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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]prop-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]prop-2-yn-1-amine (CID 139298915) is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-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]prop-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]prop-2-yn-1-amine is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCN.
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]prop-2-yn-1-amine?
The InChIKey is FDIRLYNFIQISHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-18-15-21(12-11-19(18)7-5-13-25)30-17-23-27-28-24(31-22-9-3-2-4-10-22)29(23)20-8-6-14-26-16-20/h3,6,8-9,11-12,14-16,22H,2,4,10,13,17,25H2,1H3.
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]prop-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]prop-2-yn-1-amine has a molecular weight of 431.57 g/mol, XLogP of 4.06, 6 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]prop-2-yn-1-amine is sourced from PubChem (CID 139298915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).