3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline

C19H19N7 — CID 75386376

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
SMILESCc1nc(-c2cccc(NCc3ccc(-n4cncn4)c(C)c3)c2)n[nH]1
InChIInChI=1S/C19H19N7/c1-13-8-15(6-7-18(13)26-12-20-11-22-26)10-21-17-5-3-4-16(9-17)19-23-14(2)24-25-19/h3-9,11-12,21H,10H2,1-2H3,(H,23,24,25)
InChIKeyCPCXROIYRZDZLU-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.28
Rot. Bonds5

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline

3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline (PubChem CID 75386376) has the molecular formula C19H19N7 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
PubChem CID75386376
Molecular FormulaC19H19N7
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
SMILESCc1nc(-c2cccc(NCc3ccc(-n4cncn4)c(C)c3)c2)n[nH]1
InChIInChI=1S/C19H19N7/c1-13-8-15(6-7-18(13)26-12-20-11-22-26)10-21-17-5-3-4-16(9-17)19-23-14(2)24-25-19/h3-9,11-12,21H,10H2,1-2H3,(H,23,24,25)
InChIKeyCPCXROIYRZDZLU-UHFFFAOYSA-N
XLogP3.28
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline (CID 75386376) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline is Cc1nc(-c2cccc(NCc3ccc(-n4cncn4)c(C)c3)c2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
The InChIKey is CPCXROIYRZDZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7/c1-13-8-15(6-7-18(13)26-12-20-11-22-26)10-21-17-5-3-4-16(9-17)19-23-14(2)24-25-19/h3-9,11-12,21H,10H2,1-2H3,(H,23,24,25).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline has a molecular weight of 345.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline is sourced from PubChem (CID 75386376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).