N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C21H22N4O3 — CID 60613509

IUPACN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)C3CCCc4ccccc43)n[nH]2)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-27-14-10-11-17(18(12-14)28-2)19-22-21(25-24-19)23-20(26)16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-12,16H,5,7,9H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyPWYRCHDFNZGJGM-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.55
Rot. Bonds5

About N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 60613509) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID60613509
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)C3CCCc4ccccc43)n[nH]2)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-27-14-10-11-17(18(12-14)28-2)19-22-21(25-24-19)23-20(26)16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-12,16H,5,7,9H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyPWYRCHDFNZGJGM-UHFFFAOYSA-N
XLogP3.55
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 134002451
(1R)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 95049996
(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52501324
N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide
CID 130229667
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
CID 122146782
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
CID 60611003
3-(4-methoxyphenyl)-N'-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-1H-pyrazole-5-carbohydrazide
CID 78847713
(1S)-N-[2-(methanesulfonamido)-5-methoxyphenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 51960127
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 51098448
4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565120
methyl 2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]phenoxy]acetate
CID 51949510
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide
CID 166235076

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 60613509) is N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is COc1ccc(-c2nc(NC(=O)C3CCCc4ccccc43)n[nH]2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is PWYRCHDFNZGJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-14-10-11-17(18(12-14)28-2)19-22-21(25-24-19)23-20(26)16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-12,16H,5,7,9H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 60613509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).