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

C17H15ClN4O2S — CID 649148

IUPAC2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H15ClN4O2S/c18-13-8-4-5-9-14(13)19-10-15-20-21-17(25-11-16(23)24)22(15)12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,23,24)
InChIKeyMQAFHKZXAZPFKF-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.71
Rot. Bonds7

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

2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 649148) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID649148
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H15ClN4O2S/c18-13-8-4-5-9-14(13)19-10-15-20-21-17(25-11-16(23)24)22(15)12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,23,24)
InChIKeyMQAFHKZXAZPFKF-UHFFFAOYSA-N
XLogP3.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 649148) is 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MQAFHKZXAZPFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c18-13-8-4-5-9-14(13)19-10-15-20-21-17(25-11-16(23)24)22(15)12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,23,24).
What are the key properties of 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 374.85 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 649148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).