N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

C21H22N4O2 — CID 99641035

IUPACN-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1ccc2c(c1)CCC[C@H]2CNC(=O)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C21H22N4O2/c1-27-18-8-9-19-14(11-18)4-2-7-17(19)12-22-21(26)16-6-3-5-15(10-16)20-23-13-24-25-20/h3,5-6,8-11,13,17H,2,4,7,12H2,1H3,(H,22,26)(H,23,24,25)/t17-/m0/s1
InChIKeyLSXQLUSJAWDURA-KRWDZBQOSA-N
MW362.43 g/mol
LogP3.33
Rot. Bonds5

About N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 99641035) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID99641035
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1ccc2c(c1)CCC[C@H]2CNC(=O)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C21H22N4O2/c1-27-18-8-9-19-14(11-18)4-2-7-17(19)12-22-21(26)16-6-3-5-15(10-16)20-23-13-24-25-20/h3,5-6,8-11,13,17H,2,4,7,12H2,1H3,(H,22,26)(H,23,24,25)/t17-/m0/s1
InChIKeyLSXQLUSJAWDURA-KRWDZBQOSA-N
XLogP3.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]benzene-1,4-dicarboxamide
CID 91648652
4-N-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]benzene-1,4-dicarboxamide
CID 99640978
3,3,3-trifluoro-N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanamide
CID 86794394
1-[(2R)-1-hydroxybutan-2-yl]-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
CID 97309468
N-[2-(4-chlorophenoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 166192461
1-[2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120550930
4-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)benzamide
CID 46578689
N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 97332300
1-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98889556
1-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98889561
(2R)-N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 129382165
N-[4-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]cyclohexyl]acetamide
CID 99635785

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (CID 99641035) is N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is COc1ccc2c(c1)CCC[C@H]2CNC(=O)c1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is LSXQLUSJAWDURA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-18-8-9-19-14(11-18)4-2-7-17(19)12-22-21(26)16-6-3-5-15(10-16)20-23-13-24-25-20/h3,5-6,8-11,13,17H,2,4,7,12H2,1H3,(H,22,26)(H,23,24,25)/t17-/m0/s1.
What are the key properties of N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 362.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 99641035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).