2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C18H17N9S — CID 1300017

IUPAC2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N9S/c1-12-7-9-13(10-8-12)20-17-22-15(21-16(19)23-17)11-28-18-24-25-26-27(18)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyKDHSAWQWGCUYHU-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.77
Rot. Bonds6

About 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1300017) has the molecular formula C18H17N9S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID1300017
Molecular FormulaC18H17N9S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N9S/c1-12-7-9-13(10-8-12)20-17-22-15(21-16(19)23-17)11-28-18-24-25-26-27(18)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyKDHSAWQWGCUYHU-UHFFFAOYSA-N
XLogP2.77
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 1300017) is 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KDHSAWQWGCUYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N9S/c1-12-7-9-13(10-8-12)20-17-22-15(21-16(19)23-17)11-28-18-24-25-26-27(18)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 391.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1300017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).