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

C30H34N8 — CID 118529717

IUPAC4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(N(CC)CC)cc5)n4)c3)n[nH]2)cc1
InChIInChI=1S/C30H34N8/c1-5-37(6-2)25-16-12-21(13-17-25)27-31-29(35-33-27)23-10-9-11-24(20-23)30-32-28(34-36-30)22-14-18-26(19-15-22)38(7-3)8-4/h9-20H,5-8H2,1-4H3,(H,31,33,35)(H,32,34,36)
InChIKeyXAZWFDAPMFSPPO-UHFFFAOYSA-N
MW506.66 g/mol
LogP6.28
Rot. Bonds10

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

4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline (PubChem CID 118529717) has the molecular formula C30H34N8 and a molecular weight of 506.66 g/mol. Its IUPAC name is 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline
PubChem CID118529717
Molecular FormulaC30H34N8
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(N(CC)CC)cc5)n4)c3)n[nH]2)cc1
InChIInChI=1S/C30H34N8/c1-5-37(6-2)25-16-12-21(13-17-25)27-31-29(35-33-27)23-10-9-11-24(20-23)30-32-28(34-36-30)22-14-18-26(19-15-22)38(7-3)8-4/h9-20H,5-8H2,1-4H3,(H,31,33,35)(H,32,34,36)
InChIKeyXAZWFDAPMFSPPO-UHFFFAOYSA-N
XLogP6.28
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline?
The IUPAC name of 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline (CID 118529717) is 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(N(CC)CC)cc5)n4)c3)n[nH]2)cc1.
What is the InChIKey of 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline?
The InChIKey is XAZWFDAPMFSPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8/c1-5-37(6-2)25-16-12-21(13-17-25)27-31-29(35-33-27)23-10-9-11-24(20-23)30-32-28(34-36-30)22-14-18-26(19-15-22)38(7-3)8-4/h9-20H,5-8H2,1-4H3,(H,31,33,35)(H,32,34,36).
What are the key properties of 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline?
4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline has a molecular weight of 506.66 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[5-[4-(diethylamino)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]-N,N-diethylaniline is sourced from PubChem (CID 118529717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).