cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid

C7H9N3O2S — CID 146097163

IUPACcis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]1c1nc(=S)[nH][nH]1
InChIInChI=1S/C7H9N3O2S/c11-6(12)4-2-1-3(4)5-8-7(13)10-9-5/h3-4H,1-2H2,(H,11,12)(H2,8,9,10,13)/t3-,4+/m0/s1
InChIKeyRMTDPQSXHITWQN-IUYQGCFVSA-N
MW199.23 g/mol
LogP1.05
Rot. Bonds2

About cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid

cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid (PubChem CID 146097163) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
PubChem CID146097163
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Namecis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]1c1nc(=S)[nH][nH]1
InChIInChI=1S/C7H9N3O2S/c11-6(12)4-2-1-3(4)5-8-7(13)10-9-5/h3-4H,1-2H2,(H,11,12)(H2,8,9,10,13)/t3-,4+/m0/s1
InChIKeyRMTDPQSXHITWQN-IUYQGCFVSA-N
XLogP1.05
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylic acid
CID 103980129
trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
CID 137356594
2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
CID 131097861
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid
CID 61347315
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylic acid
CID 103980132
2-(5-amino-1H-imidazo[4,5-b]pyridin-2-yl)cyclohexane-1-carboxylic acid
CID 79820848
2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1-carboxylic acid
CID 103979455
3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylic acid
CID 88986145
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464
2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 116996025
(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
CID 94037473

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid (CID 146097163) is cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]1c1nc(=S)[nH][nH]1.
What is the InChIKey of cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
The InChIKey is RMTDPQSXHITWQN-IUYQGCFVSA-N. The full InChI is InChI=1S/C7H9N3O2S/c11-6(12)4-2-1-3(4)5-8-7(13)10-9-5/h3-4H,1-2H2,(H,11,12)(H2,8,9,10,13)/t3-,4+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146097163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).