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

C13H10N4O2S2 — CID 115391708

IUPAC2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cscn2)n1-c1ccccc1
InChIInChI=1S/C13H10N4O2S2/c18-11(19)7-21-13-16-15-12(10-6-20-8-14-10)17(13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,18,19)
InChIKeySPXRUXRVBDCKLC-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.57
Rot. Bonds5

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

2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391708) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391708
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Name2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cscn2)n1-c1ccccc1
InChIInChI=1S/C13H10N4O2S2/c18-11(19)7-21-13-16-15-12(10-6-20-8-14-10)17(13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,18,19)
InChIKeySPXRUXRVBDCKLC-UHFFFAOYSA-N
XLogP2.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391725
2-[[5-(3-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91031956
2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 66349975
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
2-[[5-(2-bromophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1163987
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167231
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391708) is 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2cscn2)n1-c1ccccc1.
What is the InChIKey of 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SPXRUXRVBDCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c18-11(19)7-21-13-16-15-12(10-6-20-8-14-10)17(13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,18,19).
What are the key properties of 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).