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

C35H30N4O3S2 — CID 19918056

IUPAC1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one
SMILESCn1c(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C35H30N4O3S2/c1-38-34(43)36-37-35(38)44-24-29-22-30(40)31(41-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26)23-39(29)42-33(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-23,32-33H,24H2,1H3,(H,36,43)
InChIKeyNPDDXNAWDUTVIA-UHFFFAOYSA-N
MW618.78 g/mol
LogP7.32
Rot. Bonds11

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

1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one (PubChem CID 19918056) has the molecular formula C35H30N4O3S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one.

Molecular Properties

Compound Name1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one
PubChem CID19918056
Molecular FormulaC35H30N4O3S2
Molecular Weight618.78 g/mol
Exact Mass618.18
IUPAC Name1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one
SMILESCn1c(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C35H30N4O3S2/c1-38-34(43)36-37-35(38)44-24-29-22-30(40)31(41-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26)23-39(29)42-33(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-23,32-33H,24H2,1H3,(H,36,43)
InChIKeyNPDDXNAWDUTVIA-UHFFFAOYSA-N
XLogP7.32
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one?
The IUPAC name of 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one (CID 19918056) is 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one.
What is the SMILES notation for 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one?
The canonical SMILES for 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one is Cn1c(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one?
The InChIKey is NPDDXNAWDUTVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O3S2/c1-38-34(43)36-37-35(38)44-24-29-22-30(40)31(41-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26)23-39(29)42-33(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-23,32-33H,24H2,1H3,(H,36,43).
What are the key properties of 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one?
1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one has a molecular weight of 618.78 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one is sourced from PubChem (CID 19918056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).