5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide

C18H17N5O3 — CID 3236349

IUPAC5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIInChI=1S/C18H17N5O3/c1-11-3-2-4-13(7-11)23-17(19)16(21-22-23)18(24)20-9-12-5-6-14-15(8-12)26-10-25-14/h2-8H,9-10,19H2,1H3,(H,20,24)
InChIKeyJNCTVCFOKRCBLW-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.82
Rot. Bonds4

About 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide

5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide (PubChem CID 3236349) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide
PubChem CID3236349
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIInChI=1S/C18H17N5O3/c1-11-3-2-4-13(7-11)23-17(19)16(21-22-23)18(24)20-9-12-5-6-14-15(8-12)26-10-25-14/h2-8H,9-10,19H2,1H3,(H,20,24)
InChIKeyJNCTVCFOKRCBLW-UHFFFAOYSA-N
XLogP1.82
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
5-amino-1-(3-methoxybenzyl)-N-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135887
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135889
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 3242009
5-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 9551161
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 16195281
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide
CID 3236908
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-triazolecarboxamide
CID 3240166
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylbenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 3240534
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)-4-triazolecarboxamide
CID 3241250
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide
CID 4076164
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081808

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide (CID 3236349) is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1.
What is the InChIKey of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide?
The InChIKey is JNCTVCFOKRCBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-3-2-4-13(7-11)23-17(19)16(21-22-23)18(24)20-9-12-5-6-14-15(8-12)26-10-25-14/h2-8H,9-10,19H2,1H3,(H,20,24).
What are the key properties of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide?
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3236349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).