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

C15H28N4OS — CID 64632147

IUPAC3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(C)CC1Sc1n[nH]c(=O)n1CCC
InChIInChI=1S/C15H28N4OS/c1-4-8-16-12-7-6-11(3)10-13(12)21-15-18-17-14(20)19(15)9-5-2/h11-13,16H,4-10H2,1-3H3,(H,17,20)
InChIKeyJQNYVBBPQPBSBP-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.63
Rot. Bonds7

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

3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 64632147) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID64632147
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(C)CC1Sc1n[nH]c(=O)n1CCC
InChIInChI=1S/C15H28N4OS/c1-4-8-16-12-7-6-11(3)10-13(12)21-15-18-17-14(20)19(15)9-5-2/h11-13,16H,4-10H2,1-3H3,(H,17,20)
InChIKeyJQNYVBBPQPBSBP-UHFFFAOYSA-N
XLogP2.63
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 64632147) is 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCNC1CCC(C)CC1Sc1n[nH]c(=O)n1CCC.
What is the InChIKey of 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JQNYVBBPQPBSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-4-8-16-12-7-6-11(3)10-13(12)21-15-18-17-14(20)19(15)9-5-2/h11-13,16H,4-10H2,1-3H3,(H,17,20).
What are the key properties of 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(propylamino)cyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64632147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).