2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C9H15N3O2S — CID 1451227

IUPAC2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CC
InChIInChI=1S/C9H15N3O2S/c1-3-5-7-10-11-9(12(7)4-2)15-6-8(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyNCTQTDVLLYIHQH-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.43
Rot. Bonds6

About 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 1451227) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID1451227
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CC
InChIInChI=1S/C9H15N3O2S/c1-3-5-7-10-11-9(12(7)4-2)15-6-8(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyNCTQTDVLLYIHQH-UHFFFAOYSA-N
XLogP1.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
CID 650635
2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 4639375
N,N-diethyl-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451232
2-[(5-Cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3167217
2-[3-(Difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 16783050
2-[[5-Cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074935
2-[[5-Propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074937
2-[[5-Propyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074939
2-[[5-Ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074941
2-[[5-Methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074943
2-[[4-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147470
2-[[4-Propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147557

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 1451227) is 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1CC.
What is the InChIKey of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is NCTQTDVLLYIHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-5-7-10-11-9(12(7)4-2)15-6-8(13)14/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 229.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 1451227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).