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

C19H19N9S — CID 1422080

IUPAC2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIInChI=1S/C19H19N9S/c1-2-13-8-10-14(11-9-13)21-18-23-16(22-17(20)24-18)12-29-19-25-26-27-28(19)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H3,20,21,22,23,24)
InChIKeyYBVWCQDQNWNOML-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.03
Rot. Bonds7

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

2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1422080) has the molecular formula C19H19N9S and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID1422080
Molecular FormulaC19H19N9S
Molecular Weight405.49 g/mol
Exact Mass405.15
IUPAC Name2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIInChI=1S/C19H19N9S/c1-2-13-8-10-14(11-9-13)21-18-23-16(22-17(20)24-18)12-29-19-25-26-27-28(19)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H3,20,21,22,23,24)
InChIKeyYBVWCQDQNWNOML-UHFFFAOYSA-N
XLogP3.03
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 1422080) is 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is CCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YBVWCQDQNWNOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N9S/c1-2-13-8-10-14(11-9-13)21-18-23-16(22-17(20)24-18)12-29-19-25-26-27-28(19)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 405.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1422080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).