6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile

C18H13ClN4S — CID 134997077

IUPAC6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile
SMILESCc1ccc(SCc2nnc(-c3ccc(Cl)cc3)c(C#N)n2)cc1
InChIInChI=1S/C18H13ClN4S/c1-12-2-8-15(9-3-12)24-11-17-21-16(10-20)18(23-22-17)13-4-6-14(19)7-5-13/h2-9H,11H2,1H3
InChIKeyUJXZNOSPOSOKBC-UHFFFAOYSA-N
MW352.85 g/mol
LogP4.66
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile

6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile (PubChem CID 134997077) has the molecular formula C18H13ClN4S and a molecular weight of 352.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile
PubChem CID134997077
Molecular FormulaC18H13ClN4S
Molecular Weight352.85 g/mol
Exact Mass352.05
IUPAC Name6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile
SMILESCc1ccc(SCc2nnc(-c3ccc(Cl)cc3)c(C#N)n2)cc1
InChIInChI=1S/C18H13ClN4S/c1-12-2-8-15(9-3-12)24-11-17-21-16(10-20)18(23-22-17)13-4-6-14(19)7-5-13/h2-9H,11H2,1H3
InChIKeyUJXZNOSPOSOKBC-UHFFFAOYSA-N
XLogP4.66
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile (CID 134997077) is 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile is Cc1ccc(SCc2nnc(-c3ccc(Cl)cc3)c(C#N)n2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile?
The InChIKey is UJXZNOSPOSOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4S/c1-12-2-8-15(9-3-12)24-11-17-21-16(10-20)18(23-22-17)13-4-6-14(19)7-5-13/h2-9H,11H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile?
6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile has a molecular weight of 352.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazine-5-carbonitrile is sourced from PubChem (CID 134997077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).