2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H14N4O3S — CID 62991956

IUPAC2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(Cn2c(C)nnc2SCC(=O)O)cn1
InChIInChI=1S/C12H14N4O3S/c1-8-14-15-12(20-7-11(17)18)16(8)6-9-3-4-10(19-2)13-5-9/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyLCZKKABDNHBEMO-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.22
Rot. Bonds6

About 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62991956) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62991956
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(Cn2c(C)nnc2SCC(=O)O)cn1
InChIInChI=1S/C12H14N4O3S/c1-8-14-15-12(20-7-11(17)18)16(8)6-9-3-4-10(19-2)13-5-9/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyLCZKKABDNHBEMO-UHFFFAOYSA-N
XLogP1.22
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074785
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181
2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55204408
2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106262014
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
2-(6-methoxypyridazin-3-yl)sulfanylacetic acid
CID 6418483
N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 35794693

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62991956) is 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(Cn2c(C)nnc2SCC(=O)O)cn1.
What is the InChIKey of 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LCZKKABDNHBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-14-15-12(20-7-11(17)18)16(8)6-9-3-4-10(19-2)13-5-9/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62991956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).