2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H13N5O3S — CID 56719408

IUPAC2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(SCC(=O)O)nnc2-c2ccn[nH]2)c1
InChIInChI=1S/C14H13N5O3S/c1-22-10-4-2-3-9(7-10)19-13(11-5-6-15-16-11)17-18-14(19)23-8-12(20)21/h2-7H,8H2,1H3,(H,15,16)(H,20,21)
InChIKeyHSYSVDSNFNMTJD-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.84
Rot. Bonds6

About 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 56719408) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID56719408
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(SCC(=O)O)nnc2-c2ccn[nH]2)c1
InChIInChI=1S/C14H13N5O3S/c1-22-10-4-2-3-9(7-10)19-13(11-5-6-15-16-11)17-18-14(19)23-8-12(20)21/h2-7H,8H2,1H3,(H,15,16)(H,20,21)
InChIKeyHSYSVDSNFNMTJD-UHFFFAOYSA-N
XLogP1.84
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56710341
2-[1-(3-methoxyphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336440
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561
2-[[5-(2-bromophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1163987
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
2-[[4-(3-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 43812885
2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456090
2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 114798749
2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61028929
N-(2,6-dimethylphenyl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214539
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 56719408) is 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccn[nH]2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HSYSVDSNFNMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-22-10-4-2-3-9(7-10)19-13(11-5-6-15-16-11)17-18-14(19)23-8-12(20)21/h2-7H,8H2,1H3,(H,15,16)(H,20,21).
What are the key properties of 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 331.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 56719408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).