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

C15H26N4OS — CID 64631968

IUPAC4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCNC1CCC(CC)CC1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C15H26N4OS/c1-3-10-5-8-12(16-4-2)13(9-10)21-15-18-17-14(20)19(15)11-6-7-11/h10-13,16H,3-9H2,1-2H3,(H,17,20)
InChIKeyWVACQYONCFEUTK-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.56
Rot. Bonds6

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

4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 64631968) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID64631968
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCNC1CCC(CC)CC1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C15H26N4OS/c1-3-10-5-8-12(16-4-2)13(9-10)21-15-18-17-14(20)19(15)11-6-7-11/h10-13,16H,3-9H2,1-2H3,(H,17,20)
InChIKeyWVACQYONCFEUTK-UHFFFAOYSA-N
XLogP2.56
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 64631968) is 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is CCNC1CCC(CC)CC1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is WVACQYONCFEUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-3-10-5-8-12(16-4-2)13(9-10)21-15-18-17-14(20)19(15)11-6-7-11/h10-13,16H,3-9H2,1-2H3,(H,17,20).
What are the key properties of 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[5-ethyl-2-(ethylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64631968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).