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

C17H15N9S — CID 1201976

IUPAC2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnnn2-c2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H15N9S/c18-15-20-14(21-16(22-15)19-12-7-3-1-4-8-12)11-27-17-23-24-25-26(17)13-9-5-2-6-10-13/h1-10H,11H2,(H3,18,19,20,21,22)
InChIKeyGUSKTHZNCPPTNU-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.47
Rot. Bonds6

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

2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1201976) has the molecular formula C17H15N9S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID1201976
Molecular FormulaC17H15N9S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnnn2-c2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H15N9S/c18-15-20-14(21-16(22-15)19-12-7-3-1-4-8-12)11-27-17-23-24-25-26(17)13-9-5-2-6-10-13/h1-10H,11H2,(H3,18,19,20,21,22)
InChIKeyGUSKTHZNCPPTNU-UHFFFAOYSA-N
XLogP2.47
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-methylphenyl)-6-{[(1-phenyl-1H-tetrazol-5-yl)thio]methyl}-1,3,5-triazine-2,4-diamine
CID 1300017
2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2545149
6-({[1-(4-fluorophenyl)-1H-tetrazol-5-yl]thio}methyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine
CID 974762
2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 661324
6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1625297
N2,N2-dimethyl-6-[[(1-phenyl-5-tetrazolyl)thio]methyl]-1,3,5-triazine-2,4-diamine
CID 1248117
N-(4-ethylphenyl)-6-{[(1-phenyl-1H-tetrazol-5-yl)thio]methyl}-1,3,5-triazine-2,4-diamine
CID 1422080
2-N-(2-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2621245
6-((5-amino-1,3,4-thiadiazol-2-ylthio)methyl)-N2-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 17567779
6-[[[1-(4-chlorophenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
CID 17564913
6-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-N-phenyl-[1,3,5]triazine-2,4-diamine
CID 690671
6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N'-diphenyl-1,3,5-triazine-2,4-diamine
CID 1112965

Frequently Asked Questions

What is the IUPAC name of 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 1201976) is 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nnnn2-c2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is GUSKTHZNCPPTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N9S/c18-15-20-14(21-16(22-15)19-12-7-3-1-4-8-12)11-27-17-23-24-25-26(17)13-9-5-2-6-10-13/h1-10H,11H2,(H3,18,19,20,21,22).
What are the key properties of 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 377.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-phenyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1201976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).