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

C17H16ClN9S2 — CID 24572558

IUPAC2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnnn2CCc2cccs2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN9S2/c18-11-3-5-12(6-4-11)20-16-22-14(21-15(19)23-16)10-29-17-24-25-26-27(17)8-7-13-2-1-9-28-13/h1-6,9H,7-8,10H2,(H3,19,20,21,22,23)
InChIKeyZDULXWPPKBJOOV-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.43
Rot. Bonds8

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

2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 24572558) has the molecular formula C17H16ClN9S2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID24572558
Molecular FormulaC17H16ClN9S2
Molecular Weight445.97 g/mol
Exact Mass445.07
IUPAC Name2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnnn2CCc2cccs2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN9S2/c18-11-3-5-12(6-4-11)20-16-22-14(21-15(19)23-16)10-29-17-24-25-26-27(17)8-7-13-2-1-9-28-13/h1-6,9H,7-8,10H2,(H3,19,20,21,22,23)
InChIKeyZDULXWPPKBJOOV-UHFFFAOYSA-N
XLogP3.43
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24522408
2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17392170
1-(4-chlorophenyl)-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 17394088
6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 40968178
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525
2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17450512
2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41061345
2-phenyl-4-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 24574257
1-(2-thiophen-2-ylethyl)tetrazol-5-amine
CID 79506694
1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24562720
5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole
CID 24574259
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 39415790

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 24572558) is 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nnnn2CCc2cccs2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ZDULXWPPKBJOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN9S2/c18-11-3-5-12(6-4-11)20-16-22-14(21-15(19)23-16)10-29-17-24-25-26-27(17)8-7-13-2-1-9-28-13/h1-6,9H,7-8,10H2,(H3,19,20,21,22,23).
What are the key properties of 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 445.97 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 24572558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).