4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one

C14H26N4OS — CID 64631964

IUPAC4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(C)CC1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C14H26N4OS/c1-4-8-15-11-7-6-10(3)9-12(11)20-14-17-16-13(19)18(14)5-2/h10-12,15H,4-9H2,1-3H3,(H,16,19)
InChIKeySQWVPTFAAYXIAW-UHFFFAOYSA-N
MW298.46 g/mol
LogP2.24
Rot. Bonds6

About 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 64631964) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID64631964
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(C)CC1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C14H26N4OS/c1-4-8-15-11-7-6-10(3)9-12(11)20-14-17-16-13(19)18(14)5-2/h10-12,15H,4-9H2,1-3H3,(H,16,19)
InChIKeySQWVPTFAAYXIAW-UHFFFAOYSA-N
XLogP2.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 64631964) is 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNC1CCC(C)CC1Sc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is SQWVPTFAAYXIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-4-8-15-11-7-6-10(3)9-12(11)20-14-17-16-13(19)18(14)5-2/h10-12,15H,4-9H2,1-3H3,(H,16,19).
What are the key properties of 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 298.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64631964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).