4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C9H12ClN7S — CID 113466848

IUPAC4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSC(C)CNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7S/c1-6(18-2)3-12-8-14-7(10)15-9(16-8)17-5-11-4-13-17/h4-6H,3H2,1-2H3,(H,12,14,15,16)
InChIKeyYOIZVAZPXVCIIP-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.27
Rot. Bonds5

About 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 113466848) has the molecular formula C9H12ClN7S and a molecular weight of 285.76 g/mol. Its IUPAC name is 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID113466848
Molecular FormulaC9H12ClN7S
Molecular Weight285.76 g/mol
Exact Mass285.06
IUPAC Name4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSC(C)CNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7S/c1-6(18-2)3-12-8-14-7(10)15-9(16-8)17-5-11-4-13-17/h4-6H,3H2,1-2H3,(H,12,14,15,16)
InChIKeyYOIZVAZPXVCIIP-UHFFFAOYSA-N
XLogP1.27
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63959659
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-N-propan-2-ylacetamide
CID 62864218
4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863026
4-chloro-N-(2-chloroprop-2-enyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195533
4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195902
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-3-methylbutan-1-ol
CID 79247433
N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106194914
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 62864023
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 103010009
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 106192337
4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
4-chloro-N-[(5-methylpyrazin-2-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62865224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 113466848) is 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CSC(C)CNc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is YOIZVAZPXVCIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7S/c1-6(18-2)3-12-8-14-7(10)15-9(16-8)17-5-11-4-13-17/h4-6H,3H2,1-2H3,(H,12,14,15,16).
What are the key properties of 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 285.76 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 113466848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).