1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

C18H22N6 — CID 154566613

IUPAC1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCn1nc(-c2ccccc2)c2c1CCN(CCn1cnnc1)CC2
InChIInChI=1S/C18H22N6/c1-22-17-8-10-23(11-12-24-13-19-20-14-24)9-7-16(17)18(21-22)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyFZQLTUZWQIVWOQ-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.78
Rot. Bonds4

About 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (PubChem CID 154566613) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
PubChem CID154566613
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCn1nc(-c2ccccc2)c2c1CCN(CCn1cnnc1)CC2
InChIInChI=1S/C18H22N6/c1-22-17-8-10-23(11-12-24-13-19-20-14-24)9-7-16(17)18(21-22)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyFZQLTUZWQIVWOQ-UHFFFAOYSA-N
XLogP1.78
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154569705
1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one
CID 154571543
N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine
CID 154565286
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one
CID 154571589
6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154566608
6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid
CID 163334343
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154564077
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
CID 154563930

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The IUPAC name of 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (CID 154566613) is 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is Cn1nc(-c2ccccc2)c2c1CCN(CCn1cnnc1)CC2.
What is the InChIKey of 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The InChIKey is FZQLTUZWQIVWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-22-17-8-10-23(11-12-24-13-19-20-14-24)9-7-16(17)18(21-22)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine has a molecular weight of 322.42 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 154566613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).