N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C21H22N4O2 — CID 56524427

IUPACN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc4c(c3)CCCC4)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-27-18-10-8-15(9-11-18)20-23-19(24-25-20)13-22-21(26)17-7-6-14-4-2-3-5-16(14)12-17/h6-12H,2-5,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyWAQXTCPYZUNRGV-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.29
Rot. Bonds5

About N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 56524427) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID56524427
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc4c(c3)CCCC4)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-27-18-10-8-15(9-11-18)20-23-19(24-25-20)13-22-21(26)17-7-6-14-4-2-3-5-16(14)12-17/h6-12H,2-5,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyWAQXTCPYZUNRGV-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524367
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
1-(2,3-dihydro-1H-inden-5-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56523844
4-chloro-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 56524417
1-(3-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclopentane-1-carboxamide
CID 56524254
4-(diethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524736
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 56524427) is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is COc1ccc(-c2n[nH]c(CNC(=O)c3ccc4c(c3)CCCC4)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is WAQXTCPYZUNRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-18-10-8-15(9-11-18)20-23-19(24-25-20)13-22-21(26)17-7-6-14-4-2-3-5-16(14)12-17/h6-12H,2-5,13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 56524427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).