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

C15H18N4O2S — CID 645455

IUPAC2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccncc2)n1C1CCCCC1
InChIInChI=1S/C15H18N4O2S/c20-13(21)10-22-15-18-17-14(11-6-8-16-9-7-11)19(15)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,20,21)
InChIKeyGKCMCMXGGIYYFI-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.02
Rot. Bonds5

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

2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 645455) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID645455
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccncc2)n1C1CCCCC1
InChIInChI=1S/C15H18N4O2S/c20-13(21)10-22-15-18-17-14(11-6-8-16-9-7-11)19(15)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,20,21)
InChIKeyGKCMCMXGGIYYFI-UHFFFAOYSA-N
XLogP3.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 645455) is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccncc2)n1C1CCCCC1.
What is the InChIKey of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is GKCMCMXGGIYYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-13(21)10-22-15-18-17-14(11-6-8-16-9-7-11)19(15)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,20,21).
What are the key properties of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 645455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).