1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide

C16H15N5O — CID 151923976

IUPAC1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESNCc1cccc(-n2nc(C(N)=O)nc2-c2ccccc2)c1
InChIInChI=1S/C16H15N5O/c17-10-11-5-4-8-13(9-11)21-16(12-6-2-1-3-7-12)19-15(20-21)14(18)22/h1-9H,10,17H2,(H2,18,22)
InChIKeySXJAXDLZFLOWAO-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.49
Rot. Bonds4

About 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide

1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 151923976) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID151923976
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
SMILESNCc1cccc(-n2nc(C(N)=O)nc2-c2ccccc2)c1
InChIInChI=1S/C16H15N5O/c17-10-11-5-4-8-13(9-11)21-16(12-6-2-1-3-7-12)19-15(20-21)14(18)22/h1-9H,10,17H2,(H2,18,22)
InChIKeySXJAXDLZFLOWAO-UHFFFAOYSA-N
XLogP1.49
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide (CID 151923976) is 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide is NCc1cccc(-n2nc(C(N)=O)nc2-c2ccccc2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is SXJAXDLZFLOWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c17-10-11-5-4-8-13(9-11)21-16(12-6-2-1-3-7-12)19-15(20-21)14(18)22/h1-9H,10,17H2,(H2,18,22).
What are the key properties of 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide?
1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 293.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 151923976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).