2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide

C13H13N5O — CID 114777787

IUPAC2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide
SMILESNCC(=O)NCC#Cc1cnnn1-c1ccccc1
InChIInChI=1S/C13H13N5O/c14-9-13(19)15-8-4-7-12-10-16-17-18(12)11-5-2-1-3-6-11/h1-3,5-6,10H,8-9,14H2,(H,15,19)
InChIKeySERPFRDXRARGSG-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.31
Rot. Bonds3

About 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide

2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide (PubChem CID 114777787) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide
PubChem CID114777787
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide
SMILESNCC(=O)NCC#Cc1cnnn1-c1ccccc1
InChIInChI=1S/C13H13N5O/c14-9-13(19)15-8-4-7-12-10-16-17-18(12)11-5-2-1-3-6-11/h1-3,5-6,10H,8-9,14H2,(H,15,19)
InChIKeySERPFRDXRARGSG-UHFFFAOYSA-N
XLogP-0.31
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide?
The IUPAC name of 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide (CID 114777787) is 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide?
The canonical SMILES for 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide is NCC(=O)NCC#Cc1cnnn1-c1ccccc1.
What is the InChIKey of 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide?
The InChIKey is SERPFRDXRARGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c14-9-13(19)15-8-4-7-12-10-16-17-18(12)11-5-2-1-3-6-11/h1-3,5-6,10H,8-9,14H2,(H,15,19).
What are the key properties of 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide?
2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide has a molecular weight of 255.28 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(3-phenyltriazol-4-yl)prop-2-ynyl]acetamide is sourced from PubChem (CID 114777787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).