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

C48H36N20 — CID 139205675

IUPAC4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline
SMILESc1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1.c1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1
InChIInChI=1S/2C24H18N10/c2*1-7-22(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/h2*1-18H
InChIKeyRLNVRSBTCWNELN-UHFFFAOYSA-N
MW892.96 g/mol
LogP7.80
Rot. Bonds12

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

4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline (PubChem CID 139205675) has the molecular formula C48H36N20 and a molecular weight of 892.96 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.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline
PubChem CID139205675
Molecular FormulaC48H36N20
Molecular Weight892.96 g/mol
Exact Mass892.34
IUPAC Name4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline
SMILESc1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1.c1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1
InChIInChI=1S/2C24H18N10/c2*1-7-22(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/h2*1-18H
InChIKeyRLNVRSBTCWNELN-UHFFFAOYSA-N
XLogP7.80
TPSA190.74 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.96
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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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?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline (CID 139205675) is 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline.
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?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline is c1ncn(-c2ccc(N(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1.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?
The InChIKey is RLNVRSBTCWNELN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N10/c2*1-7-22(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/h2*1-18H.
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?
4-(1,2,4-triazol-1-yl)-N,N-bis[4-(1,2,4-triazol-1-yl)phenyl]aniline has a molecular weight of 892.96 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 20 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 is sourced from PubChem (CID 139205675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).