2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H17N5O2S2 — CID 653859

IUPAC2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C18H17N5O2S2/c1-3-22-16(19-20-18(22)26-10-15(24)25)14-9-13-11(2)21-23(17(13)27-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,24,25)
InChIKeyLMIMOUBXTPTFFT-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.85
Rot. Bonds6

About 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 653859) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID653859
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C18H17N5O2S2/c1-3-22-16(19-20-18(22)26-10-15(24)25)14-9-13-11(2)21-23(17(13)27-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,24,25)
InChIKeyLMIMOUBXTPTFFT-UHFFFAOYSA-N
XLogP3.85
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4048892
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683339
2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392678
2-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-5-phenyl-1,3,4-oxadiazole
CID 139217553
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
CID 119199736
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
2-[[5-(4-chloro-3-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107989338
3-methyl-1-phenyl-N-(3-pyrazol-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 37394030
2-[[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392456
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
N-(2-hydroxyethyl)-N,3-dimethyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878059

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 653859) is 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LMIMOUBXTPTFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-3-22-16(19-20-18(22)26-10-15(24)25)14-9-13-11(2)21-23(17(13)27-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 399.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 653859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).