1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine

C30H30N10 — CID 102145799

IUPAC1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
SMILESc1ccc(Cc2cn(CN(Cn3cc(Cc4ccccc4)nn3)Cn3cc(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C30H30N10/c1-4-10-25(11-5-1)16-28-19-38(34-31-28)22-37(23-39-20-29(32-35-39)17-26-12-6-2-7-13-26)24-40-21-30(33-36-40)18-27-14-8-3-9-15-27/h1-15,19-21H,16-18,22-24H2
InChIKeyFMWHCANIVLCJOF-UHFFFAOYSA-N
MW530.64 g/mol
LogP3.81
Rot. Bonds12

About 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine

1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine (PubChem CID 102145799) has the molecular formula C30H30N10 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
PubChem CID102145799
Molecular FormulaC30H30N10
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
SMILESc1ccc(Cc2cn(CN(Cn3cc(Cc4ccccc4)nn3)Cn3cc(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C30H30N10/c1-4-10-25(11-5-1)16-28-19-38(34-31-28)22-37(23-39-20-29(32-35-39)17-26-12-6-2-7-13-26)24-40-21-30(33-36-40)18-27-14-8-3-9-15-27/h1-15,19-21H,16-18,22-24H2
InChIKeyFMWHCANIVLCJOF-UHFFFAOYSA-N
XLogP3.81
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine?
The IUPAC name of 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine (CID 102145799) is 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine?
The canonical SMILES for 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine is c1ccc(Cc2cn(CN(Cn3cc(Cc4ccccc4)nn3)Cn3cc(Cc4ccccc4)nn3)nn2)cc1.
What is the InChIKey of 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine?
The InChIKey is FMWHCANIVLCJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10/c1-4-10-25(11-5-1)16-28-19-38(34-31-28)22-37(23-39-20-29(32-35-39)17-26-12-6-2-7-13-26)24-40-21-30(33-36-40)18-27-14-8-3-9-15-27/h1-15,19-21H,16-18,22-24H2.
What are the key properties of 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine?
1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine has a molecular weight of 530.64 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine is sourced from PubChem (CID 102145799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).