[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine

C9H15N7 — CID 62446774

IUPAC[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine
SMILESCc1nc(C)n(CCn2cc(CN)nn2)n1
InChIInChI=1S/C9H15N7/c1-7-11-8(2)16(13-7)4-3-15-6-9(5-10)12-14-15/h6H,3-5,10H2,1-2H3
InChIKeyRWKRIYYWCQQGSW-UHFFFAOYSA-N
MW221.27 g/mol
LogP-0.35
Rot. Bonds4

About [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine

[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine (PubChem CID 62446774) has the molecular formula C9H15N7 and a molecular weight of 221.27 g/mol. Its IUPAC name is [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine
PubChem CID62446774
Molecular FormulaC9H15N7
Molecular Weight221.27 g/mol
Exact Mass221.14
IUPAC Name[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine
SMILESCc1nc(C)n(CCn2cc(CN)nn2)n1
InChIInChI=1S/C9H15N7/c1-7-11-8(2)16(13-7)4-3-15-6-9(5-10)12-14-15/h6H,3-5,10H2,1-2H3
InChIKeyRWKRIYYWCQQGSW-UHFFFAOYSA-N
XLogP-0.35
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine (CID 62446774) is [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine is Cc1nc(C)n(CCn2cc(CN)nn2)n1.
What is the InChIKey of [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine?
The InChIKey is RWKRIYYWCQQGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7/c1-7-11-8(2)16(13-7)4-3-15-6-9(5-10)12-14-15/h6H,3-5,10H2,1-2H3.
What are the key properties of [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine?
[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine has a molecular weight of 221.27 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62446774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).