N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C12H18N8S — CID 80882613

IUPACN-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCCNc1nc(Sc2n[nH]c(C)n2)nc(N2CCCC2)n1
InChIInChI=1S/C12H18N8S/c1-3-13-9-15-10(20-6-4-5-7-20)17-11(16-9)21-12-14-8(2)18-19-12/h3-7H2,1-2H3,(H,14,18,19)(H,13,15,16,17)
InChIKeyOEWDKWPLEJMBIP-UHFFFAOYSA-N
MW306.40 g/mol
LogP1.48
Rot. Bonds5

About N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 80882613) has the molecular formula C12H18N8S and a molecular weight of 306.40 g/mol. Its IUPAC name is N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID80882613
Molecular FormulaC12H18N8S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC NameN-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCCNc1nc(Sc2n[nH]c(C)n2)nc(N2CCCC2)n1
InChIInChI=1S/C12H18N8S/c1-3-13-9-15-10(20-6-4-5-7-20)17-11(16-9)21-12-14-8(2)18-19-12/h3-7H2,1-2H3,(H,14,18,19)(H,13,15,16,17)
InChIKeyOEWDKWPLEJMBIP-UHFFFAOYSA-N
XLogP1.48
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 80882613) is N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is CCNc1nc(Sc2n[nH]c(C)n2)nc(N2CCCC2)n1.
What is the InChIKey of N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is OEWDKWPLEJMBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8S/c1-3-13-9-15-10(20-6-4-5-7-20)17-11(16-9)21-12-14-8(2)18-19-12/h3-7H2,1-2H3,(H,14,18,19)(H,13,15,16,17).
What are the key properties of N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 306.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80882613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).