(E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine

C15H21N5 — CID 134567652

IUPAC(E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine
SMILESC/N=C(C1=Cc2nc(C)nn2C=CC1)\C(C)=C(/C)NC
InChIInChI=1S/C15H21N5/c1-10(11(2)16-4)15(17-5)13-7-6-8-20-14(9-13)18-12(3)19-20/h6,8-9,16H,7H2,1-5H3/b11-10+,17-15+
InChIKeyGHYLZDQRKFQHRR-FQBHYKLYSA-N
MW271.37 g/mol
LogP2.43
Rot. Bonds3

About (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine

(E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine (PubChem CID 134567652) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine.

Molecular Properties

Compound Name(E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine
PubChem CID134567652
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name(E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine
SMILESC/N=C(C1=Cc2nc(C)nn2C=CC1)\C(C)=C(/C)NC
InChIInChI=1S/C15H21N5/c1-10(11(2)16-4)15(17-5)13-7-6-8-20-14(9-13)18-12(3)19-20/h6,8-9,16H,7H2,1-5H3/b11-10+,17-15+
InChIKeyGHYLZDQRKFQHRR-FQBHYKLYSA-N
XLogP2.43
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine?
The IUPAC name of (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine (CID 134567652) is (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine.
What is the SMILES notation for (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine?
The canonical SMILES for (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine is C/N=C(C1=Cc2nc(C)nn2C=CC1)\C(C)=C(/C)NC.
What is the InChIKey of (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine?
The InChIKey is GHYLZDQRKFQHRR-FQBHYKLYSA-N. The full InChI is InChI=1S/C15H21N5/c1-10(11(2)16-4)15(17-5)13-7-6-8-20-14(9-13)18-12(3)19-20/h6,8-9,16H,7H2,1-5H3/b11-10+,17-15+.
What are the key properties of (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine?
(E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine has a molecular weight of 271.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine is sourced from PubChem (CID 134567652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).