N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide

C12H14N4O — CID 11957302

IUPACN-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cncn1)c1ccccc1
InChIInChI=1S/C12H14N4O/c1-10(11-5-3-2-4-6-11)15-12(17)7-16-9-13-8-14-16/h2-6,8-10H,7H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyLNRQFWIFMYUWHB-JTQLQIEISA-N
MW230.27 g/mol
LogP1.16
Rot. Bonds4

About N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 11957302) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID11957302
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cncn1)c1ccccc1
InChIInChI=1S/C12H14N4O/c1-10(11-5-3-2-4-6-11)15-12(17)7-16-9-13-8-14-16/h2-6,8-10H,7H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyLNRQFWIFMYUWHB-JTQLQIEISA-N
XLogP1.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 11957302) is N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide is C[C@H](NC(=O)Cn1cncn1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is LNRQFWIFMYUWHB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4O/c1-10(11-5-3-2-4-6-11)15-12(17)7-16-9-13-8-14-16/h2-6,8-10H,7H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 230.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 11957302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).