formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane

C18H26N4O3 — CID 154913533

IUPACformic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane
SMILESCOc1ccccc1Cc1nc(CN2CCCCCC2)n[nH]1.O=CO
InChIInChI=1S/C17H24N4O.CH2O2/c1-22-15-9-5-4-8-14(15)12-16-18-17(20-19-16)13-21-10-6-2-3-7-11-21;2-1-3/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,18,19,20);1H,(H,2,3)
InChIKeySGRQPRZSXPGCBZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.48
Rot. Bonds5

About formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane

formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 154913533) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Nameformic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID154913533
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nameformic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane
SMILESCOc1ccccc1Cc1nc(CN2CCCCCC2)n[nH]1.O=CO
InChIInChI=1S/C17H24N4O.CH2O2/c1-22-15-9-5-4-8-14(15)12-16-18-17(20-19-16)13-21-10-6-2-3-7-11-21;2-1-3/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,18,19,20);1H,(H,2,3)
InChIKeySGRQPRZSXPGCBZ-UHFFFAOYSA-N
XLogP2.48
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 18801951
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933159
3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 131889257
5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 167768163
[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 167763290
1-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794329
1-[1-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
CID 131921883
3-[(2-methoxyphenyl)methyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859607
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 96663708
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane (CID 154913533) is formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane is COc1ccccc1Cc1nc(CN2CCCCCC2)n[nH]1.O=CO.
What is the InChIKey of formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is SGRQPRZSXPGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.CH2O2/c1-22-15-9-5-4-8-14(15)12-16-18-17(20-19-16)13-21-10-6-2-3-7-11-21;2-1-3/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,18,19,20);1H,(H,2,3).
What are the key properties of formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane?
formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 346.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 154913533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).