1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one

C35H32N4O3S2 — CID 19918101

IUPAC1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one
SMILESCN1CN(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)NC1=S
InChIInChI=1S/C35H32N4O3S2/c1-37-25-39(36-35(37)43)44-24-30-22-31(40)32(41-33(26-14-6-2-7-15-26)27-16-8-3-9-17-27)23-38(30)42-34(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,33-34H,24-25H2,1H3,(H,36,43)
InChIKeyCJRAORJJBDDKKS-UHFFFAOYSA-N
MW620.80 g/mol
LogP6.38
Rot. Bonds11

About 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one

1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one (PubChem CID 19918101) has the molecular formula C35H32N4O3S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one.

Molecular Properties

Compound Name1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one
PubChem CID19918101
Molecular FormulaC35H32N4O3S2
Molecular Weight620.80 g/mol
Exact Mass620.19
IUPAC Name1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one
SMILESCN1CN(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)NC1=S
InChIInChI=1S/C35H32N4O3S2/c1-37-25-39(36-35(37)43)44-24-30-22-31(40)32(41-33(26-14-6-2-7-15-26)27-16-8-3-9-17-27)23-38(30)42-34(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,33-34H,24-25H2,1H3,(H,36,43)
InChIKeyCJRAORJJBDDKKS-UHFFFAOYSA-N
XLogP6.38
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one?
The IUPAC name of 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one (CID 19918101) is 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one.
What is the SMILES notation for 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one?
The canonical SMILES for 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one is CN1CN(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)NC1=S.
What is the InChIKey of 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one?
The InChIKey is CJRAORJJBDDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3S2/c1-37-25-39(36-35(37)43)44-24-30-22-31(40)32(41-33(26-14-6-2-7-15-26)27-16-8-3-9-17-27)23-38(30)42-34(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,33-34H,24-25H2,1H3,(H,36,43).
What are the key properties of 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one?
1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one has a molecular weight of 620.80 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one is sourced from PubChem (CID 19918101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).