4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H19N7S — CID 80887639

IUPAC4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCNc1nc(SC(C)CC)nc(-n2cncn2)n1
InChIInChI=1S/C12H19N7S/c1-4-6-14-10-16-11(19-8-13-7-15-19)18-12(17-10)20-9(3)5-2/h7-9H,4-6H2,1-3H3,(H,14,16,17,18)
InChIKeyQDEDMMCDZDREDD-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.16
Rot. Bonds7

About 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80887639) has the molecular formula C12H19N7S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80887639
Molecular FormulaC12H19N7S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCNc1nc(SC(C)CC)nc(-n2cncn2)n1
InChIInChI=1S/C12H19N7S/c1-4-6-14-10-16-11(19-8-13-7-15-19)18-12(17-10)20-9(3)5-2/h7-9H,4-6H2,1-3H3,(H,14,16,17,18)
InChIKeyQDEDMMCDZDREDD-UHFFFAOYSA-N
XLogP2.16
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 107765721
2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
N-ethyl-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80885559
2-N-(3-methylbutyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80771756
2-N-pentan-3-yl-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80750141
4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80887621
2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80839383
4-N-methyl-4-N-propan-2-yl-2-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80764201
2-N-(2-methoxyethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765193
N-propyl-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80766913
N-ethyl-4-(3-methylbutylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 107765891

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80887639) is 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CCCNc1nc(SC(C)CC)nc(-n2cncn2)n1.
What is the InChIKey of 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is QDEDMMCDZDREDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7S/c1-4-6-14-10-16-11(19-8-13-7-15-19)18-12(17-10)20-9(3)5-2/h7-9H,4-6H2,1-3H3,(H,14,16,17,18).
What are the key properties of 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 293.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80887639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).