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

C15H28N4OS — CID 64634352

IUPAC4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(C(C)C)CC1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C15H28N4OS/c1-5-8-16-12-7-6-11(10(2)3)9-13(12)21-15-18-17-14(20)19(15)4/h10-13,16H,5-9H2,1-4H3,(H,17,20)
InChIKeyPAIJHFBPWFPNRR-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.39
Rot. Bonds6

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

4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 64634352) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID64634352
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(C(C)C)CC1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C15H28N4OS/c1-5-8-16-12-7-6-11(10(2)3)9-13(12)21-15-18-17-14(20)19(15)4/h10-13,16H,5-9H2,1-4H3,(H,17,20)
InChIKeyPAIJHFBPWFPNRR-UHFFFAOYSA-N
XLogP2.39
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 64634352) is 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNC1CCC(C(C)C)CC1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PAIJHFBPWFPNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-5-8-16-12-7-6-11(10(2)3)9-13(12)21-15-18-17-14(20)19(15)4/h10-13,16H,5-9H2,1-4H3,(H,17,20).
What are the key properties of 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.48 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-propan-2-yl-2-(propylamino)cyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).