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

C21H36N10 — CID 68944462

IUPAC1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine
SMILESCCCCn1cc(CN(Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)nn1
InChIInChI=1S/C21H36N10/c1-4-7-10-29-16-19(22-25-29)13-28(14-20-17-30(26-23-20)11-8-5-2)15-21-18-31(27-24-21)12-9-6-3/h16-18H,4-15H2,1-3H3
InChIKeyUPKISEONNNXODD-UHFFFAOYSA-N
MW428.59 g/mol
LogP3.06
Rot. Bonds15

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

1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine (PubChem CID 68944462) has the molecular formula C21H36N10 and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine
PubChem CID68944462
Molecular FormulaC21H36N10
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC Name1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine
SMILESCCCCn1cc(CN(Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)nn1
InChIInChI=1S/C21H36N10/c1-4-7-10-29-16-19(22-25-29)13-28(14-20-17-30(26-23-20)11-8-5-2)15-21-18-31(27-24-21)12-9-6-3/h16-18H,4-15H2,1-3H3
InChIKeyUPKISEONNNXODD-UHFFFAOYSA-N
XLogP3.06
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine (CID 68944462) is 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine is CCCCn1cc(CN(Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)nn1.
What is the InChIKey of 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine?
The InChIKey is UPKISEONNNXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N10/c1-4-7-10-29-16-19(22-25-29)13-28(14-20-17-30(26-23-20)11-8-5-2)15-21-18-31(27-24-21)12-9-6-3/h16-18H,4-15H2,1-3H3.
What are the key properties of 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine?
1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine has a molecular weight of 428.59 g/mol, XLogP of 3.06, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyltriazol-4-yl)-N,N-bis[(1-butyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 68944462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).