N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

C11H19N7 — CID 155563785

IUPACN,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC(C)N(Cc1ncn(C)n1)Cc1ncn(C)n1
InChIInChI=1S/C11H19N7/c1-9(2)18(5-10-12-7-16(3)14-10)6-11-13-8-17(4)15-11/h7-9H,5-6H2,1-4H3
InChIKeyZXSBONAUMAKAHB-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.35
Rot. Bonds5

About N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (PubChem CID 155563785) has the molecular formula C11H19N7 and a molecular weight of 249.32 g/mol. Its IUPAC name is N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
PubChem CID155563785
Molecular FormulaC11H19N7
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC NameN,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC(C)N(Cc1ncn(C)n1)Cc1ncn(C)n1
InChIInChI=1S/C11H19N7/c1-9(2)18(5-10-12-7-16(3)14-10)6-11-13-8-17(4)15-11/h7-9H,5-6H2,1-4H3
InChIKeyZXSBONAUMAKAHB-UHFFFAOYSA-N
XLogP0.35
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The IUPAC name of N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (CID 155563785) is N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The canonical SMILES for N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is CC(C)N(Cc1ncn(C)n1)Cc1ncn(C)n1.
What is the InChIKey of N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The InChIKey is ZXSBONAUMAKAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N7/c1-9(2)18(5-10-12-7-16(3)14-10)6-11-13-8-17(4)15-11/h7-9H,5-6H2,1-4H3.
What are the key properties of N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine has a molecular weight of 249.32 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 155563785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).