2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H16ClN3O2S — CID 107097508

IUPAC2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1C
InChIInChI=1S/C14H16ClN3O2S/c1-3-7-18-13(10-5-4-6-11(15)9(10)2)16-17-14(18)21-8-12(19)20/h4-6H,3,7-8H2,1-2H3,(H,19,20)
InChIKeySCPVGIISPNNRHK-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.49
Rot. Bonds6

About 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107097508) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107097508
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1C
InChIInChI=1S/C14H16ClN3O2S/c1-3-7-18-13(10-5-4-6-11(15)9(10)2)16-17-14(18)21-8-12(19)20/h4-6H,3,7-8H2,1-2H3,(H,19,20)
InChIKeySCPVGIISPNNRHK-UHFFFAOYSA-N
XLogP3.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2,3-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392828
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106502417
2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
2-[[5-(3-bromo-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107954393
2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392825
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392753
2-[[5-(3-bromo-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107519590
2-[[5-(3-ethyl-1-methylpyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102810809
2-[[5-(2,5-dibromothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107963293
2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392809

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107097508) is 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1C.
What is the InChIKey of 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SCPVGIISPNNRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-3-7-18-13(10-5-4-6-11(15)9(10)2)16-17-14(18)21-8-12(19)20/h4-6H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 325.82 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107097508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).