1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one

C27H27ClN4O2S — CID 158335460

IUPAC1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCCC(=O)CCl
InChIInChI=1S/C27H27ClN4O2S/c1-20-16-24(14-13-21(20)8-5-6-10-23(33)17-28)34-19-26-30-31-27(35-25-11-3-2-4-12-25)32(26)22-9-7-15-29-18-22/h3,7,9,11,13-16,18,25H,2,4,6,10,12,17,19H2,1H3
InChIKeyGQNGUZDOHYUNKS-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.69
Rot. Bonds9

About 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one

1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one (PubChem CID 158335460) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one.

Molecular Properties

Compound Name1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one
PubChem CID158335460
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC Name1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCCC(=O)CCl
InChIInChI=1S/C27H27ClN4O2S/c1-20-16-24(14-13-21(20)8-5-6-10-23(33)17-28)34-19-26-30-31-27(35-25-11-3-2-4-12-25)32(26)22-9-7-15-29-18-22/h3,7,9,11,13-16,18,25H,2,4,6,10,12,17,19H2,1H3
InChIKeyGQNGUZDOHYUNKS-UHFFFAOYSA-N
XLogP5.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one?
The IUPAC name of 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one (CID 158335460) is 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one.
What is the SMILES notation for 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one?
The canonical SMILES for 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCCC(=O)CCl.
What is the InChIKey of 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one?
The InChIKey is GQNGUZDOHYUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-20-16-24(14-13-21(20)8-5-6-10-23(33)17-28)34-19-26-30-31-27(35-25-11-3-2-4-12-25)32(26)22-9-7-15-29-18-22/h3,7,9,11,13-16,18,25H,2,4,6,10,12,17,19H2,1H3.
What are the key properties of 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one?
1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one has a molecular weight of 507.06 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]hex-5-yn-2-one is sourced from PubChem (CID 158335460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).