(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C18H18N4O2S — CID 1145801

IUPAC(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nnc(-c2cccnc2)n1CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H18N4O2S/c1-13(17(23)24)25-18-21-20-16(15-8-5-10-19-12-15)22(18)11-9-14-6-3-2-4-7-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeySWYOBKPVNVDHNA-CYBMUJFWSA-N
MW354.44 g/mol
LogP3.15
Rot. Bonds7

About (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1145801) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1145801
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nnc(-c2cccnc2)n1CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H18N4O2S/c1-13(17(23)24)25-18-21-20-16(15-8-5-10-19-12-15)22(18)11-9-14-6-3-2-4-7-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeySWYOBKPVNVDHNA-CYBMUJFWSA-N
XLogP3.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112785544
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 18091441
(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7442349
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylpropanamide
CID 18080306
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3168095
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 42974821
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55420870
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1432636
(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1151786

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1145801) is (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is C[C@@H](Sc1nnc(-c2cccnc2)n1CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is SWYOBKPVNVDHNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13(17(23)24)25-18-21-20-16(15-8-5-10-19-12-15)22(18)11-9-14-6-3-2-4-7-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 354.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1145801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).