2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

C19H25N3O4S — CID 135340267

IUPAC2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nnc(C2CCCC2)n1-c1c(OC)cccc1OC)C(=O)O
InChIInChI=1S/C19H25N3O4S/c1-4-15(18(23)24)27-19-21-20-17(12-8-5-6-9-12)22(19)16-13(25-2)10-7-11-14(16)26-3/h7,10-12,15H,4-6,8-9H2,1-3H3,(H,23,24)
InChIKeyYFYZCCWHTDWBMI-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.90
Rot. Bonds8

About 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (PubChem CID 135340267) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
PubChem CID135340267
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nnc(C2CCCC2)n1-c1c(OC)cccc1OC)C(=O)O
InChIInChI=1S/C19H25N3O4S/c1-4-15(18(23)24)27-19-21-20-17(12-8-5-6-9-12)22(19)16-13(25-2)10-7-11-14(16)26-3/h7,10-12,15H,4-6,8-9H2,1-3H3,(H,23,24)
InChIKeyYFYZCCWHTDWBMI-UHFFFAOYSA-N
XLogP3.90
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135340269
2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 135340223
2-[(4-cyclohexyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]butanoic acid
CID 2773061
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509009
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532252
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)butan-1-one
CID 56567881
2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 139508979
2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 147752249
(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 865741
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 2540984

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (CID 135340267) is 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is CCC(Sc1nnc(C2CCCC2)n1-c1c(OC)cccc1OC)C(=O)O.
What is the InChIKey of 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The InChIKey is YFYZCCWHTDWBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-15(18(23)24)27-19-21-20-17(12-8-5-6-9-12)22(19)16-13(25-2)10-7-11-14(16)26-3/h7,10-12,15H,4-6,8-9H2,1-3H3,(H,23,24).
What are the key properties of 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid has a molecular weight of 391.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 135340267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).