N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide

C12H13N5O2 — CID 47262469

IUPACN-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide
SMILESO=C(CNC(=O)c1cn[nH]n1)NCc1ccccc1
InChIInChI=1S/C12H13N5O2/c18-11(13-6-9-4-2-1-3-5-9)8-14-12(19)10-7-15-17-16-10/h1-5,7H,6,8H2,(H,13,18)(H,14,19)(H,15,16,17)
InChIKeyAZFUUBVVRCJPHW-UHFFFAOYSA-N
MW259.27 g/mol
LogP-0.15
Rot. Bonds5

About N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide

N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide (PubChem CID 47262469) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide
PubChem CID47262469
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide
SMILESO=C(CNC(=O)c1cn[nH]n1)NCc1ccccc1
InChIInChI=1S/C12H13N5O2/c18-11(13-6-9-4-2-1-3-5-9)8-14-12(19)10-7-15-17-16-10/h1-5,7H,6,8H2,(H,13,18)(H,14,19)(H,15,16,17)
InChIKeyAZFUUBVVRCJPHW-UHFFFAOYSA-N
XLogP-0.15
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide (CID 47262469) is N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide is O=C(CNC(=O)c1cn[nH]n1)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide?
The InChIKey is AZFUUBVVRCJPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c18-11(13-6-9-4-2-1-3-5-9)8-14-12(19)10-7-15-17-16-10/h1-5,7H,6,8H2,(H,13,18)(H,14,19)(H,15,16,17).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide has a molecular weight of 259.27 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 47262469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).