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

C13H21N7S — CID 107765721

IUPAC4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCNc1nc(SCC(C)CC)nc(-n2cncn2)n1
InChIInChI=1S/C13H21N7S/c1-4-6-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-7-10(3)5-2/h8-10H,4-7H2,1-3H3,(H,15,17,18,19)
InChIKeyIDBLGFZKVJWZQO-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.41
Rot. Bonds8

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

4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 107765721) has the molecular formula C13H21N7S and a molecular weight of 307.43 g/mol. Its IUPAC name is 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID107765721
Molecular FormulaC13H21N7S
Molecular Weight307.43 g/mol
Exact Mass307.16
IUPAC Name4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCNc1nc(SCC(C)CC)nc(-n2cncn2)n1
InChIInChI=1S/C13H21N7S/c1-4-6-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-7-10(3)5-2/h8-10H,4-7H2,1-3H3,(H,15,17,18,19)
InChIKeyIDBLGFZKVJWZQO-UHFFFAOYSA-N
XLogP2.41
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 107765721) is 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CCCNc1nc(SCC(C)CC)nc(-n2cncn2)n1.
What is the InChIKey of 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is IDBLGFZKVJWZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7S/c1-4-6-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-7-10(3)5-2/h8-10H,4-7H2,1-3H3,(H,15,17,18,19).
What are the key properties of 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 307.43 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 107765721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).