3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C16H18N4O5S — CID 3167968

IUPAC3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1
InChIInChI=1S/C16H18N4O5S/c21-14(22)7-9-26-16-18-17-15(19(16)10-13-2-1-8-25-13)11-3-5-12(6-4-11)20(23)24/h3-6,13H,1-2,7-10H2,(H,21,22)
InChIKeyFFJDVLUWLVIWSP-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.60
Rot. Bonds8

About 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3167968) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3167968
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1
InChIInChI=1S/C16H18N4O5S/c21-14(22)7-9-26-16-18-17-15(19(16)10-13-2-1-8-25-13)11-3-5-12(6-4-11)20(23)24/h3-6,13H,1-2,7-10H2,(H,21,22)
InChIKeyFFJDVLUWLVIWSP-UHFFFAOYSA-N
XLogP2.60
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1134928
1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3167963
3-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 6914701
N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1134929
N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3142452
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3142455
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7456569
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3170433
4-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2576926
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
N-(2-methoxy-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40652193

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3167968) is 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1.
What is the InChIKey of 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is FFJDVLUWLVIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c21-14(22)7-9-26-16-18-17-15(19(16)10-13-2-1-8-25-13)11-3-5-12(6-4-11)20(23)24/h3-6,13H,1-2,7-10H2,(H,21,22).
What are the key properties of 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 378.41 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3167968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).