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

C17H17N9S2 — CID 17392170

IUPAC2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnnn2Cc2cccs2)n1
InChIInChI=1S/C17H17N9S2/c1-11-5-2-3-7-13(11)19-16-21-14(20-15(18)22-16)10-28-17-23-24-25-26(17)9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H3,18,19,20,21,22)
InChIKeyXOUQIYJSWGEFHN-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.89
Rot. Bonds7

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

2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 17392170) has the molecular formula C17H17N9S2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID17392170
Molecular FormulaC17H17N9S2
Molecular Weight411.52 g/mol
Exact Mass411.10
IUPAC Name2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnnn2Cc2cccs2)n1
InChIInChI=1S/C17H17N9S2/c1-11-5-2-3-7-13(11)19-16-21-14(20-15(18)22-16)10-28-17-23-24-25-26(17)9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H3,18,19,20,21,22)
InChIKeyXOUQIYJSWGEFHN-UHFFFAOYSA-N
XLogP2.89
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 17392170) is 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2Cc2cccs2)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XOUQIYJSWGEFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N9S2/c1-11-5-2-3-7-13(11)19-16-21-14(20-15(18)22-16)10-28-17-23-24-25-26(17)9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H3,18,19,20,21,22).
What are the key properties of 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 411.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 17392170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).