4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one

C12H22N4O2S — CID 64926961

IUPAC4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(CCO)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H22N4O2S/c1-2-6-13-9(5-7-17)8-19-12-15-14-11(18)16(12)10-3-4-10/h9-10,13,17H,2-8H2,1H3,(H,14,18)
InChIKeyPYYLBFSGEDUUIG-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.75
Rot. Bonds9

About 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 64926961) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID64926961
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(CCO)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H22N4O2S/c1-2-6-13-9(5-7-17)8-19-12-15-14-11(18)16(12)10-3-4-10/h9-10,13,17H,2-8H2,1H3,(H,14,18)
InChIKeyPYYLBFSGEDUUIG-UHFFFAOYSA-N
XLogP0.75
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64929918
4-cyclopropyl-3-[2-(propylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634539
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 55128769
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
4-cyclopropyl-3-[2-hydroxy-3-(propan-2-ylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883420
4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64633947
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 62882225
4-cyclopropyl-3-[2-(ethylamino)-2-phenylethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633944
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634734
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 64926961) is 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNC(CCO)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PYYLBFSGEDUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-2-6-13-9(5-7-17)8-19-12-15-14-11(18)16(12)10-3-4-10/h9-10,13,17H,2-8H2,1H3,(H,14,18).
What are the key properties of 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 286.40 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64926961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).