(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone

C16H20N4O — CID 90608567

IUPAC(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone
SMILESCn1cc(C(=O)N2CCCCC(c3ccccc3)C2)nn1
InChIInChI=1S/C16H20N4O/c1-19-12-15(17-18-19)16(21)20-10-6-5-9-14(11-20)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3
InChIKeyBLIOKSHDKWSFNC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.22
Rot. Bonds2

About (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone

(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone (PubChem CID 90608567) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone
PubChem CID90608567
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone
SMILESCn1cc(C(=O)N2CCCCC(c3ccccc3)C2)nn1
InChIInChI=1S/C16H20N4O/c1-19-12-15(17-18-19)16(21)20-10-6-5-9-14(11-20)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3
InChIKeyBLIOKSHDKWSFNC-UHFFFAOYSA-N
XLogP2.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
(3-phenylazepan-1-yl)-quinolin-2-ylmethanone
CID 90608386
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 130521214
(5-cyclopropyl-1,2-oxazol-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608568
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466
2-methyl-5-[1-(1-methyltriazole-4-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541316
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129270615
(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608578

Frequently Asked Questions

What is the IUPAC name of (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone?
The IUPAC name of (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone (CID 90608567) is (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone.
What is the SMILES notation for (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone?
The canonical SMILES for (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone is Cn1cc(C(=O)N2CCCCC(c3ccccc3)C2)nn1.
What is the InChIKey of (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone?
The InChIKey is BLIOKSHDKWSFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-19-12-15(17-18-19)16(21)20-10-6-5-9-14(11-20)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3.
What are the key properties of (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone?
(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone has a molecular weight of 284.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone is sourced from PubChem (CID 90608567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).