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

C13H19N7S — CID 80887621

IUPAC4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCNc1nc(SC2CCCC2)nc(-n2cncn2)n1
InChIInChI=1S/C13H19N7S/c1-2-7-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-10-5-3-4-6-10/h8-10H,2-7H2,1H3,(H,15,17,18,19)
InChIKeyHGXXSJCPXKGTTE-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.31
Rot. Bonds6

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

4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80887621) has the molecular formula C13H19N7S and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80887621
Molecular FormulaC13H19N7S
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCNc1nc(SC2CCCC2)nc(-n2cncn2)n1
InChIInChI=1S/C13H19N7S/c1-2-7-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-10-5-3-4-6-10/h8-10H,2-7H2,1H3,(H,15,17,18,19)
InChIKeyHGXXSJCPXKGTTE-UHFFFAOYSA-N
XLogP2.31
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-cyclopentylsulfanyl-6-imidazol-1-yl-N-propyl-1,3,5-triazin-2-amine
CID 80887756
4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80887639
N-propyl-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80766913
4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 107765721
2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80839383
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-(2-methoxyethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765193
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-6-ethoxy-N-propyl-1,3,5-triazin-2-amine
CID 80888903
3-[[4-(propylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanamide
CID 80775795

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80887621) is 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CCCNc1nc(SC2CCCC2)nc(-n2cncn2)n1.
What is the InChIKey of 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is HGXXSJCPXKGTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7S/c1-2-7-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-10-5-3-4-6-10/h8-10H,2-7H2,1H3,(H,15,17,18,19).
What are the key properties of 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 305.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80887621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).