1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine

C10H14N4 — CID 142136445

IUPAC1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine
SMILESCc1nc(C2=CCCN(C)C=C2)n[nH]1
InChIInChI=1S/C10H14N4/c1-8-11-10(13-12-8)9-4-3-6-14(2)7-5-9/h4-5,7H,3,6H2,1-2H3,(H,11,12,13)
InChIKeyXBMOPAZLKJWETQ-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.35
Rot. Bonds1

About 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine

1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine (PubChem CID 142136445) has the molecular formula C10H14N4 and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine.

Molecular Properties

Compound Name1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine
PubChem CID142136445
Molecular FormulaC10H14N4
Molecular Weight190.25 g/mol
Exact Mass190.12
IUPAC Name1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine
SMILESCc1nc(C2=CCCN(C)C=C2)n[nH]1
InChIInChI=1S/C10H14N4/c1-8-11-10(13-12-8)9-4-3-6-14(2)7-5-9/h4-5,7H,3,6H2,1-2H3,(H,11,12,13)
InChIKeyXBMOPAZLKJWETQ-UHFFFAOYSA-N
XLogP1.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-1-methyl-2H-pyridine
CID 22614855
6-(5-methyl-1H-1,2,4-triazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-thiol
CID 59233287
5-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-pyridin-2-ide;1,2,3,4,5-pentamethylbenzene-6-ide;tungsten(2+)
CID 59252448
5-methyl-3-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-1H-1,2,4-triazole
CID 88947372
5-methyl-3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1H-1,2,4-triazole
CID 89611446
5-methyl-3-[(3E)-2-methylpenta-1,3-dien-3-yl]-1H-1,2,4-triazole
CID 117885874
2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide
CID 123434713
5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
CID 123727216
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
CID 123876442
3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole
CID 129101622
5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole
CID 130342945

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine?
The IUPAC name of 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine (CID 142136445) is 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine.
What is the SMILES notation for 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine?
The canonical SMILES for 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine is Cc1nc(C2=CCCN(C)C=C2)n[nH]1.
What is the InChIKey of 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine?
The InChIKey is XBMOPAZLKJWETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4/c1-8-11-10(13-12-8)9-4-3-6-14(2)7-5-9/h4-5,7H,3,6H2,1-2H3,(H,11,12,13).
What are the key properties of 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine?
1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine has a molecular weight of 190.25 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine is sourced from PubChem (CID 142136445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).