2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C18H16N8S — CID 661324

IUPAC2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2n[nH]c(-c3ccccc3)n2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H16N8S/c19-16-21-14(22-17(24-16)20-13-9-5-2-6-10-13)11-27-18-23-15(25-26-18)12-7-3-1-4-8-12/h1-10H,11H2,(H,23,25,26)(H3,19,20,21,22,24)
InChIKeyDUTRQVGJYKEYQS-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.27
Rot. Bonds6

About 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 661324) has the molecular formula C18H16N8S and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID661324
Molecular FormulaC18H16N8S
Molecular Weight376.45 g/mol
Exact Mass376.12
IUPAC Name2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2n[nH]c(-c3ccccc3)n2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H16N8S/c19-16-21-14(22-17(24-16)20-13-9-5-2-6-10-13)11-27-18-23-15(25-26-18)12-7-3-1-4-8-12/h1-10H,11H2,(H,23,25,26)(H3,19,20,21,22,24)
InChIKeyDUTRQVGJYKEYQS-UHFFFAOYSA-N
XLogP3.27
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 661324) is 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2n[nH]c(-c3ccccc3)n2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is DUTRQVGJYKEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8S/c19-16-21-14(22-17(24-16)20-13-9-5-2-6-10-13)11-27-18-23-15(25-26-18)12-7-3-1-4-8-12/h1-10H,11H2,(H,23,25,26)(H3,19,20,21,22,24).
What are the key properties of 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 376.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 661324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).