2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid

C10H15N3O2S — CID 63099433

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C10H15N3O2S/c14-9(15)7-4-2-1-3-5-8(7)16-10-11-6-12-13-10/h6-8H,1-5H2,(H,14,15)(H,11,12,13)
InChIKeyBNLPOIWUHONWJY-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.93
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid

2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid (PubChem CID 63099433) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid
PubChem CID63099433
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C10H15N3O2S/c14-9(15)7-4-2-1-3-5-8(7)16-10-11-6-12-13-10/h6-8H,1-5H2,(H,14,15)(H,11,12,13)
InChIKeyBNLPOIWUHONWJY-UHFFFAOYSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine
CID 64620816
2-pyrazin-2-ylsulfanylcycloheptane-1-carboxylic acid
CID 55249096
(NZ)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 18530213
2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 63098084
2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 63099643
2-methylsulfanylcycloheptane-1-carboxylic acid
CID 63098267
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptane-1-carboxylic acid
CID 63097731
2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
CID 65041135
2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 63098272
(2S)-N-cyclohexyl-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 51982672
1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654001
1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide
CID 79634964

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid (CID 63099433) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1Sc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid?
The InChIKey is BNLPOIWUHONWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c14-9(15)7-4-2-1-3-5-8(7)16-10-11-6-12-13-10/h6-8H,1-5H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid?
2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid has a molecular weight of 241.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63099433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).