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

C15H28N4OS — CID 104755579

IUPAC3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(CSc1n[nH]c(=O)n1CCC)C1CCCC1
InChIInChI=1S/C15H28N4OS/c1-3-9-16-13(12-7-5-6-8-12)11-21-15-18-17-14(20)19(15)10-4-2/h12-13,16H,3-11H2,1-2H3,(H,17,20)
InChIKeyBMFTWYYAWAMFHQ-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.63
Rot. Bonds9

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

3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 104755579) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID104755579
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(CSc1n[nH]c(=O)n1CCC)C1CCCC1
InChIInChI=1S/C15H28N4OS/c1-3-9-16-13(12-7-5-6-8-12)11-21-15-18-17-14(20)19(15)10-4-2/h12-13,16H,3-11H2,1-2H3,(H,17,20)
InChIKeyBMFTWYYAWAMFHQ-UHFFFAOYSA-N
XLogP2.63
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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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Related Compounds

3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321
3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64634336
3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 107511387
3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104755592
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
CID 106808361
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 47096301
2-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136913802
3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 55128952
N-cyclopentyl-3-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 86920594

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 104755579) is 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCNC(CSc1n[nH]c(=O)n1CCC)C1CCCC1.
What is the InChIKey of 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is BMFTWYYAWAMFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-3-9-16-13(12-7-5-6-8-12)11-21-15-18-17-14(20)19(15)10-4-2/h12-13,16H,3-11H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 104755579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).