N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

C17H15N7 — CID 167965681

IUPACN-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESc1ccc(-n2cnc(CNc3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C17H15N7/c1-2-4-15(5-3-1)24-13-20-17(22-24)10-19-14-6-8-16(9-7-14)23-12-18-11-21-23/h1-9,11-13,19H,10H2
InChIKeyCUSDEEDOZAGZLI-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.46
Rot. Bonds5

About N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 167965681) has the molecular formula C17H15N7 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID167965681
Molecular FormulaC17H15N7
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC NameN-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESc1ccc(-n2cnc(CNc3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C17H15N7/c1-2-4-15(5-3-1)24-13-20-17(22-24)10-19-14-6-8-16(9-7-14)23-12-18-11-21-23/h1-9,11-13,19H,10H2
InChIKeyCUSDEEDOZAGZLI-UHFFFAOYSA-N
XLogP2.46
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 71863666
N-(pyrazin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 62762707
N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60945273
N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159
acetylene;1-phenyl-1,2,4-triazole;propane
CID 142158899
N-[(5-ethylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 62345471
N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 115743587
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
5-[[4-(1,2,4-triazol-1-yl)anilino]methyl]furan-2-carbonitrile
CID 115743586
N-[(3-cyclopropylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 66163753
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 167965681) is N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is c1ccc(-n2cnc(CNc3ccc(-n4cncn4)cc3)n2)cc1.
What is the InChIKey of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is CUSDEEDOZAGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7/c1-2-4-15(5-3-1)24-13-20-17(22-24)10-19-14-6-8-16(9-7-14)23-12-18-11-21-23/h1-9,11-13,19H,10H2.
What are the key properties of N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 317.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 167965681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).