2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H18N4O4S — CID 62896005

IUPAC2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)NC(=O)CCn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H18N4O4S/c1-3-7(2)12-8(16)4-5-15-10(19)13-14-11(15)20-6-9(17)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,19)(H,17,18)
InChIKeyONCRHUCNPKSPBM-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.05
Rot. Bonds8

About 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896005) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896005
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)NC(=O)CCn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H18N4O4S/c1-3-7(2)12-8(16)4-5-15-10(19)13-14-11(15)20-6-9(17)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,19)(H,17,18)
InChIKeyONCRHUCNPKSPBM-UHFFFAOYSA-N
XLogP0.05
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403103
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337578
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26167663
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
2-[[5-oxo-4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113328129
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62884573
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 51184033
N-[(1R)-1-(4-methylphenyl)propyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8624712
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896005) is 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(C)NC(=O)CCn1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ONCRHUCNPKSPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-3-7(2)12-8(16)4-5-15-10(19)13-14-11(15)20-6-9(17)18/h7H,3-6H2,1-2H3,(H,12,16)(H,13,19)(H,17,18).
What are the key properties of 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 302.36 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).