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

C10H11N3O3S — CID 115392933

IUPAC2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccoc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C10H11N3O3S/c1-6-3-4-16-8(6)9-11-12-10(13(9)2)17-5-7(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyVXDSGWWTPNHHAP-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.56
Rot. Bonds4

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

2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392933) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392933
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccoc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C10H11N3O3S/c1-6-3-4-16-8(6)9-11-12-10(13(9)2)17-5-7(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyVXDSGWWTPNHHAP-UHFFFAOYSA-N
XLogP1.56
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-methylfuran-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393135
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392957
2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114028037
2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104670959
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[(4-methyl-5-quinolin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 53414628
2-[[5-(3-iodophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018401

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392933) is 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccoc1-c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VXDSGWWTPNHHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-6-3-4-16-8(6)9-11-12-10(13(9)2)17-5-7(14)15/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 253.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).