3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid

C18H22N4O3S — CID 45450119

IUPAC3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid
SMILESCc1cccc(-c2nnc(SC(C)C(=O)NC3CC3)n2CCC(=O)O)c1
InChIInChI=1S/C18H22N4O3S/c1-11-4-3-5-13(10-11)16-20-21-18(22(16)9-8-15(23)24)26-12(2)17(25)19-14-6-7-14/h3-5,10,12,14H,6-9H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyBIMDSQXOCDZSOO-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.49
Rot. Bonds8

About 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid

3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid (PubChem CID 45450119) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid
PubChem CID45450119
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid
SMILESCc1cccc(-c2nnc(SC(C)C(=O)NC3CC3)n2CCC(=O)O)c1
InChIInChI=1S/C18H22N4O3S/c1-11-4-3-5-13(10-11)16-20-21-18(22(16)9-8-15(23)24)26-12(2)17(25)19-14-6-7-14/h3-5,10,12,14H,6-9H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyBIMDSQXOCDZSOO-UHFFFAOYSA-N
XLogP2.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468
(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528427
N-cyclopropyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25162120
N-tert-butyl-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46622424
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 8882186
N-(methylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141957
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 41132971
N-(2-methylcyclohexyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782158
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylpropanamide
CID 18080306

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid (CID 45450119) is 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid is Cc1cccc(-c2nnc(SC(C)C(=O)NC3CC3)n2CCC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The InChIKey is BIMDSQXOCDZSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-4-3-5-13(10-11)16-20-21-18(22(16)9-8-15(23)24)26-12(2)17(25)19-14-6-7-14/h3-5,10,12,14H,6-9H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid?
3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid has a molecular weight of 374.47 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid is sourced from PubChem (CID 45450119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).