4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

C16H17N3O2S — CID 44758597

IUPAC4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(C3C4CCCCC43)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N3O2S/c20-15(21)9-5-7-10(8-6-9)19-14(17-18-16(19)22)13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H,18,22)(H,20,21)
InChIKeyQJLCPVMMMPLKNZ-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.53
Rot. Bonds3

About 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 44758597) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
PubChem CID44758597
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(C3C4CCCCC43)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N3O2S/c20-15(21)9-5-7-10(8-6-9)19-14(17-18-16(19)22)13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H,18,22)(H,20,21)
InChIKeyQJLCPVMMMPLKNZ-UHFFFAOYSA-N
XLogP3.53
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.53
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

3-[(1S,2R)-2-hydroxycyclopentyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 102060588
2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 29129917
4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 935833
4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 59922497
3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 64572384
4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 932501
3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43424258
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 42648283
4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid
CID 83880491
4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
CID 57402360
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391476

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (CID 44758597) is 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is O=C(O)c1ccc(-n2c(C3C4CCCCC43)n[nH]c2=S)cc1.
What is the InChIKey of 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is QJLCPVMMMPLKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-15(21)9-5-7-10(8-6-9)19-14(17-18-16(19)22)13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H,18,22)(H,20,21).
What are the key properties of 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 315.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-bicyclo[4.1.0]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 44758597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).