4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate

C24H20N10O — CID 139205674

IUPAC4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate
SMILESO.c1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1
InChIInChI=1S/C24H18N10.H2O/c1-7-22(8-2-19(1)31-16-25-13-28-31)34(23-9-3-20(4-10-23)32-17-26-14-29-32)24-11-5-21(6-12-24)33-18-27-15-30-33;/h1-18H;1H2
InChIKeyXOWGKJSXXJQQOQ-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.07
Rot. Bonds6

About 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate

4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate (PubChem CID 139205674) has the molecular formula C24H20N10O and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate
PubChem CID139205674
Molecular FormulaC24H20N10O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate
SMILESO.c1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1
InChIInChI=1S/C24H18N10.H2O/c1-7-22(8-2-19(1)31-16-25-13-28-31)34(23-9-3-20(4-10-23)32-17-26-14-29-32)24-11-5-21(6-12-24)33-18-27-15-30-33;/h1-18H;1H2
InChIKeyXOWGKJSXXJQQOQ-UHFFFAOYSA-N
XLogP3.07
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate (CID 139205674) is 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate is O.c1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate?
The InChIKey is XOWGKJSXXJQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N10.H2O/c1-7-22(8-2-19(1)31-16-25-13-28-31)34(23-9-3-20(4-10-23)32-17-26-14-29-32)24-11-5-21(6-12-24)33-18-27-15-30-33;/h1-18H;1H2.
What are the key properties of 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate?
4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate has a molecular weight of 464.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline;hydrate is sourced from PubChem (CID 139205674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).