2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H13N5O3S — CID 64572002

IUPAC2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CC(=O)NC1CC1
InChIInChI=1S/C9H13N5O3S/c10-8-12-13-9(18-4-7(16)17)14(8)3-6(15)11-5-1-2-5/h5H,1-4H2,(H2,10,12)(H,11,15)(H,16,17)
InChIKeyFWXROXKZDUYLEL-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.68
Rot. Bonds6

About 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64572002) has the molecular formula C9H13N5O3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64572002
Molecular FormulaC9H13N5O3S
Molecular Weight271.30 g/mol
Exact Mass271.07
IUPAC Name2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CC(=O)NC1CC1
InChIInChI=1S/C9H13N5O3S/c10-8-12-13-9(18-4-7(16)17)14(8)3-6(15)11-5-1-2-5/h5H,1-4H2,(H2,10,12)(H,11,15)(H,16,17)
InChIKeyFWXROXKZDUYLEL-UHFFFAOYSA-N
XLogP-0.68
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43568490
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 86924656
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107298393
2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 60733718
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572620
methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 9145975
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-amino-4-(2,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573271
2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79401210
2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573073

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64572002) is 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1CC(=O)NC1CC1.
What is the InChIKey of 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FWXROXKZDUYLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3S/c10-8-12-13-9(18-4-7(16)17)14(8)3-6(15)11-5-1-2-5/h5H,1-4H2,(H2,10,12)(H,11,15)(H,16,17).
What are the key properties of 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.30 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64572002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).