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

C22H20N6O — CID 143049125

IUPAC3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCNNc1cccc(-c2ccccc2-c2cccc(-c3n[nH]c(C(N)=O)n3)c2)c1
InChIInChI=1S/C22H20N6O/c1-24-26-17-9-5-7-15(13-17)19-11-3-2-10-18(19)14-6-4-8-16(12-14)21-25-22(20(23)29)28-27-21/h2-13,24,26H,1H3,(H2,23,29)(H,25,27,28)
InChIKeyBWRGESAMKAKFSV-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.45
Rot. Bonds6

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

3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 143049125) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID143049125
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCNNc1cccc(-c2ccccc2-c2cccc(-c3n[nH]c(C(N)=O)n3)c2)c1
InChIInChI=1S/C22H20N6O/c1-24-26-17-9-5-7-15(13-17)19-11-3-2-10-18(19)14-6-4-8-16(12-14)21-25-22(20(23)29)28-27-21/h2-13,24,26H,1H3,(H2,23,29)(H,25,27,28)
InChIKeyBWRGESAMKAKFSV-UHFFFAOYSA-N
XLogP3.45
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 143049125) is 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is CNNc1cccc(-c2ccccc2-c2cccc(-c3n[nH]c(C(N)=O)n3)c2)c1.
What is the InChIKey of 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BWRGESAMKAKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-24-26-17-9-5-7-15(13-17)19-11-3-2-10-18(19)14-6-4-8-16(12-14)21-25-22(20(23)29)28-27-21/h2-13,24,26H,1H3,(H2,23,29)(H,25,27,28).
What are the key properties of 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(2-methylhydrazinyl)phenyl]phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 143049125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).