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

C21H36N10 — CID 44517920

IUPAC1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CN(Cc2cn(C(C)(C)C)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C21H36N10/c1-19(2,3)29-13-16(22-25-29)10-28(11-17-14-30(26-23-17)20(4,5)6)12-18-15-31(27-24-18)21(7,8)9/h13-15H,10-12H2,1-9H3
InChIKeyIJCSTSJWCNSGOM-UHFFFAOYSA-N
MW428.59 g/mol
LogP2.93
Rot. Bonds6

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

1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine (PubChem CID 44517920) has the molecular formula C21H36N10 and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine
PubChem CID44517920
Molecular FormulaC21H36N10
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC Name1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CN(Cc2cn(C(C)(C)C)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C21H36N10/c1-19(2,3)29-13-16(22-25-29)10-28(11-17-14-30(26-23-17)20(4,5)6)12-18-15-31(27-24-18)21(7,8)9/h13-15H,10-12H2,1-9H3
InChIKeyIJCSTSJWCNSGOM-UHFFFAOYSA-N
XLogP2.93
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine (CID 44517920) is 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine is CC(C)(C)n1cc(CN(Cc2cn(C(C)(C)C)nn2)Cc2cn(C(C)(C)C)nn2)nn1.
What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine?
The InChIKey is IJCSTSJWCNSGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N10/c1-19(2,3)29-13-16(22-25-29)10-28(11-17-14-30(26-23-17)20(4,5)6)12-18-15-31(27-24-18)21(7,8)9/h13-15H,10-12H2,1-9H3.
What are the key properties of 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine?
1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine has a molecular weight of 428.59 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltriazol-4-yl)-N,N-bis[(1-tert-butyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 44517920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).