(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid

C16H16N4O2S — CID 99779430

IUPAC(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid
SMILESO=C(O)C[C@@H](NCc1ccc(-n2cncn2)cc1)c1ccsc1
InChIInChI=1S/C16H16N4O2S/c21-16(22)7-15(13-5-6-23-9-13)18-8-12-1-3-14(4-2-12)20-11-17-10-19-20/h1-6,9-11,15,18H,7-8H2,(H,21,22)/t15-/m1/s1
InChIKeyCDTCUKMRCDIDKI-OAHLLOKOSA-N
MW328.40 g/mol
LogP2.63
Rot. Bonds7

About (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid

(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid (PubChem CID 99779430) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid
PubChem CID99779430
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid
SMILESO=C(O)C[C@@H](NCc1ccc(-n2cncn2)cc1)c1ccsc1
InChIInChI=1S/C16H16N4O2S/c21-16(22)7-15(13-5-6-23-9-13)18-8-12-1-3-14(4-2-12)20-11-17-10-19-20/h1-6,9-11,15,18H,7-8H2,(H,21,22)/t15-/m1/s1
InChIKeyCDTCUKMRCDIDKI-OAHLLOKOSA-N
XLogP2.63
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid?
The IUPAC name of (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid (CID 99779430) is (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid is O=C(O)C[C@@H](NCc1ccc(-n2cncn2)cc1)c1ccsc1.
What is the InChIKey of (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid?
The InChIKey is CDTCUKMRCDIDKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-16(22)7-15(13-5-6-23-9-13)18-8-12-1-3-14(4-2-12)20-11-17-10-19-20/h1-6,9-11,15,18H,7-8H2,(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid?
(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid has a molecular weight of 328.40 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 99779430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).