2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H16N4O3S — CID 79401210

IUPAC2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CCCC(=O)NC1CC1
InChIInChI=1S/C11H16N4O3S/c16-9(13-8-3-4-8)2-1-5-15-7-12-14-11(15)19-6-10(17)18/h7-8H,1-6H2,(H,13,16)(H,17,18)
InChIKeyQHPYASDWKSTHDT-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.51
Rot. Bonds8

About 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79401210) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79401210
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CCCC(=O)NC1CC1
InChIInChI=1S/C11H16N4O3S/c16-9(13-8-3-4-8)2-1-5-15-7-12-14-11(15)19-6-10(17)18/h7-8H,1-6H2,(H,13,16)(H,17,18)
InChIKeyQHPYASDWKSTHDT-UHFFFAOYSA-N
XLogP0.51
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
N-cyclooctyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282895
2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431318
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxycyclohexyl)acetamide
CID 43394599
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572002
2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43568490
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
4-[5-[(tert-butylamino)methyl]imidazol-1-yl]-N-cyclopropylbutanamide
CID 79401031

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79401210) is 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1CCCC(=O)NC1CC1.
What is the InChIKey of 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QHPYASDWKSTHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c16-9(13-8-3-4-8)2-1-5-15-7-12-14-11(15)19-6-10(17)18/h7-8H,1-6H2,(H,13,16)(H,17,18).
What are the key properties of 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79401210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).