2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid

C7H11N3O2S — CID 4962445

IUPAC2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
SMILESCCCc1n[nH]c(=S)n1CC(=O)O
InChIInChI=1S/C7H11N3O2S/c1-2-3-5-8-9-7(13)10(5)4-6(11)12/h2-4H2,1H3,(H,9,13)(H,11,12)
InChIKeyXMKLBQBIIALMQA-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.98
Rot. Bonds4

About 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid (PubChem CID 4962445) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
PubChem CID4962445
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
SMILESCCCc1n[nH]c(=S)n1CC(=O)O
InChIInChI=1S/C7H11N3O2S/c1-2-3-5-8-9-7(13)10(5)4-6(11)12/h2-4H2,1H3,(H,9,13)(H,11,12)
InChIKeyXMKLBQBIIALMQA-UHFFFAOYSA-N
XLogP0.98
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 29262791
N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 91642666
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 46652183
N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 29404507
N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99634040
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 51250905

Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid?
The IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid (CID 4962445) is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid is CCCc1n[nH]c(=S)n1CC(=O)O.
What is the InChIKey of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid?
The InChIKey is XMKLBQBIIALMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-2-3-5-8-9-7(13)10(5)4-6(11)12/h2-4H2,1H3,(H,9,13)(H,11,12).
What are the key properties of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid?
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid has a molecular weight of 201.25 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid is sourced from PubChem (CID 4962445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).