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

C19H19N5O3 — CID 3236908

IUPAC5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIInChI=1S/C19H19N5O3/c1-11-5-12(2)7-14(6-11)24-18(20)17(22-23-24)19(25)21-9-13-3-4-15-16(8-13)27-10-26-15/h3-8H,9-10,20H2,1-2H3,(H,21,25)
InChIKeyNBZRPCKQFPMTQP-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.13
Rot. Bonds4

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

5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide (PubChem CID 3236908) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide
PubChem CID3236908
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIInChI=1S/C19H19N5O3/c1-11-5-12(2)7-14(6-11)24-18(20)17(22-23-24)19(25)21-9-13-3-4-15-16(8-13)27-10-26-15/h3-8H,9-10,20H2,1-2H3,(H,21,25)
InChIKeyNBZRPCKQFPMTQP-UHFFFAOYSA-N
XLogP2.13
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide (CID 3236908) is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide is Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1.
What is the InChIKey of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
The InChIKey is NBZRPCKQFPMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-11-5-12(2)7-14(6-11)24-18(20)17(22-23-24)19(25)21-9-13-3-4-15-16(8-13)27-10-26-15/h3-8H,9-10,20H2,1-2H3,(H,21,25).
What are the key properties of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.13, 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-(3,5-dimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3236908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).