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]propanamide

C27H29N5O2S — CID 139298217

IUPACN-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]propanamide
SMILESCCC(=O)NCC#Cc1ccc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)cc1C
InChIInChI=1S/C27H29N5O2S/c1-3-26(33)29-16-7-9-21-13-14-23(17-20(21)2)34-19-25-30-31-27(35-24-11-5-4-6-12-24)32(25)22-10-8-15-28-18-22/h5,8,10-11,13-15,17-18,24H,3-4,6,12,16,19H2,1-2H3,(H,29,33)
InChIKeyZKOMNATYRKNEEF-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.63
Rot. Bonds8

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]propanamide

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]propanamide (PubChem CID 139298217) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 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]propanamide.

Molecular Properties

Compound NameN-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]propanamide
PubChem CID139298217
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]propanamide
SMILESCCC(=O)NCC#Cc1ccc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)cc1C
InChIInChI=1S/C27H29N5O2S/c1-3-26(33)29-16-7-9-21-13-14-23(17-20(21)2)34-19-25-30-31-27(35-24-11-5-4-6-12-24)32(25)22-10-8-15-28-18-22/h5,8,10-11,13-15,17-18,24H,3-4,6,12,16,19H2,1-2H3,(H,29,33)
InChIKeyZKOMNATYRKNEEF-UHFFFAOYSA-N
XLogP4.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.63
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 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]propanamide?
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]propanamide (CID 139298217) 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]propanamide.
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]propanamide?
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]propanamide is CCC(=O)NCC#Cc1ccc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)cc1C.
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]propanamide?
The InChIKey is ZKOMNATYRKNEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-3-26(33)29-16-7-9-21-13-14-23(17-20(21)2)34-19-25-30-31-27(35-24-11-5-4-6-12-24)32(25)22-10-8-15-28-18-22/h5,8,10-11,13-15,17-18,24H,3-4,6,12,16,19H2,1-2H3,(H,29,33).
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]propanamide?
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]propanamide has a molecular weight of 487.63 g/mol, XLogP of 4.63, 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]propanamide is sourced from PubChem (CID 139298217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).