(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide

C14H16N8O — CID 71829742

IUPAC(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide
SMILESCC(C)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)n[nH]1
InChIInChI=1S/C14H16N8O/c1-9(2)12-16-14(19-18-12)17-13(23)11(22-8-15-20-21-22)10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H2,16,17,18,19,23)/t11-/m0/s1
InChIKeyNJWKHZFGEFLKJX-NSHDSACASA-N
MW312.34 g/mol
LogP1.14
Rot. Bonds5

About (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide

(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide (PubChem CID 71829742) has the molecular formula C14H16N8O and a molecular weight of 312.34 g/mol. Its IUPAC name is (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide
PubChem CID71829742
Molecular FormulaC14H16N8O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide
SMILESCC(C)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)n[nH]1
InChIInChI=1S/C14H16N8O/c1-9(2)12-16-14(19-18-12)17-13(23)11(22-8-15-20-21-22)10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H2,16,17,18,19,23)/t11-/m0/s1
InChIKeyNJWKHZFGEFLKJX-NSHDSACASA-N
XLogP1.14
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide?
The IUPAC name of (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide (CID 71829742) is (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide is CC(C)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)n[nH]1.
What is the InChIKey of (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide?
The InChIKey is NJWKHZFGEFLKJX-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N8O/c1-9(2)12-16-14(19-18-12)17-13(23)11(22-8-15-20-21-22)10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H2,16,17,18,19,23)/t11-/m0/s1.
What are the key properties of (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide?
(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide has a molecular weight of 312.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 71829742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).