2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid

C18H18N4O2S — CID 58678310

IUPAC2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid
SMILESCn1cnnc1Sc1cccc(-c2cccc(CC(N)C(=O)O)c2)c1
InChIInChI=1S/C18H18N4O2S/c1-22-11-20-21-18(22)25-15-7-3-6-14(10-15)13-5-2-4-12(8-13)9-16(19)17(23)24/h2-8,10-11,16H,9,19H2,1H3,(H,23,24)
InChIKeyKNMFJPRLUIJZQC-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.59
Rot. Bonds6

About 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid

2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid (PubChem CID 58678310) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid
PubChem CID58678310
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid
SMILESCn1cnnc1Sc1cccc(-c2cccc(CC(N)C(=O)O)c2)c1
InChIInChI=1S/C18H18N4O2S/c1-22-11-20-21-18(22)25-15-7-3-6-14(10-15)13-5-2-4-12(8-13)9-16(19)17(23)24/h2-8,10-11,16H,9,19H2,1H3,(H,23,24)
InChIKeyKNMFJPRLUIJZQC-UHFFFAOYSA-N
XLogP2.59
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid (CID 58678310) is 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid is Cn1cnnc1Sc1cccc(-c2cccc(CC(N)C(=O)O)c2)c1.
What is the InChIKey of 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid?
The InChIKey is KNMFJPRLUIJZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22-11-20-21-18(22)25-15-7-3-6-14(10-15)13-5-2-4-12(8-13)9-16(19)17(23)24/h2-8,10-11,16H,9,19H2,1H3,(H,23,24).
What are the key properties of 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid?
2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid has a molecular weight of 354.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58678310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).