4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one

C11H18N4OS — CID 62882916

IUPAC4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCCCN2)n1C1CC1
InChIInChI=1S/C11H18N4OS/c16-10-13-14-11(15(10)9-4-5-9)17-7-8-3-1-2-6-12-8/h8-9,12H,1-7H2,(H,13,16)
InChIKeyBIAOLNAOWAKZHM-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.14
Rot. Bonds4

About 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 62882916) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID62882916
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCCCN2)n1C1CC1
InChIInChI=1S/C11H18N4OS/c16-10-13-14-11(15(10)9-4-5-9)17-7-8-3-1-2-6-12-8/h8-9,12H,1-7H2,(H,13,16)
InChIKeyBIAOLNAOWAKZHM-UHFFFAOYSA-N
XLogP1.14
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 55128952
4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883279
4-cyclopropyl-3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 102735736
4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 62884111
4-cyclopropyl-3-[2-hydroxy-3-(propan-2-ylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883420
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80614755

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 62882916) is 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCC2CCCCN2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BIAOLNAOWAKZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c16-10-13-14-11(15(10)9-4-5-9)17-7-8-3-1-2-6-12-8/h8-9,12H,1-7H2,(H,13,16).
What are the key properties of 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 254.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(piperidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).