4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

C30H29N3O2S — CID 2472951

IUPAC4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C30H29N3O2S/c1-20-10-15-25-23(17-27(34)35-26(25)16-20)19-36-29-32-31-28(33(29)18-21-8-6-5-7-9-21)22-11-13-24(14-12-22)30(2,3)4/h5-17H,18-19H2,1-4H3
InChIKeyXVKSOFVOITVKTL-UHFFFAOYSA-N
MW495.65 g/mol
LogP7.00
Rot. Bonds6

About 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 2472951) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID2472951
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Name4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C30H29N3O2S/c1-20-10-15-25-23(17-27(34)35-26(25)16-20)19-36-29-32-31-28(33(29)18-21-8-6-5-7-9-21)22-11-13-24(14-12-22)30(2,3)4/h5-17H,18-19H2,1-4H3
InChIKeyXVKSOFVOITVKTL-UHFFFAOYSA-N
XLogP7.00
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
CID 112785511
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 5108141
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 47094097
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2633803
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 155815431
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 2472951) is 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc2c(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is XVKSOFVOITVKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-20-10-15-25-23(17-27(34)35-26(25)16-20)19-36-29-32-31-28(33(29)18-21-8-6-5-7-9-21)22-11-13-24(14-12-22)30(2,3)4/h5-17H,18-19H2,1-4H3.
What are the key properties of 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 495.65 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 2472951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).