N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate

C10H13N5O2 — CID 3057113

IUPACN-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate
SMILESCC(=O)Nc1ccc(-c2nc(N)n[nH]2)cc1.O
InChIInChI=1S/C10H11N5O.H2O/c1-6(16)12-8-4-2-7(3-5-8)9-13-10(11)15-14-9;/h2-5H,1H3,(H,12,16)(H3,11,13,14,15);1H2
InChIKeyRHAWINLTXMRKRL-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.19
Rot. Bonds2

About N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate

N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate (PubChem CID 3057113) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate.

Molecular Properties

Compound NameN-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate
PubChem CID3057113
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC NameN-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate
SMILESCC(=O)Nc1ccc(-c2nc(N)n[nH]2)cc1.O
InChIInChI=1S/C10H11N5O.H2O/c1-6(16)12-8-4-2-7(3-5-8)9-13-10(11)15-14-9;/h2-5H,1H3,(H,12,16)(H3,11,13,14,15);1H2
InChIKeyRHAWINLTXMRKRL-UHFFFAOYSA-N
XLogP0.19
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate?
The IUPAC name of N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate (CID 3057113) is N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate.
What is the SMILES notation for N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate?
The canonical SMILES for N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate is CC(=O)Nc1ccc(-c2nc(N)n[nH]2)cc1.O.
What is the InChIKey of N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate?
The InChIKey is RHAWINLTXMRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O.H2O/c1-6(16)12-8-4-2-7(3-5-8)9-13-10(11)15-14-9;/h2-5H,1H3,(H,12,16)(H3,11,13,14,15);1H2.
What are the key properties of N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate?
N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate has a molecular weight of 235.25 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrate is sourced from PubChem (CID 3057113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).