N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide

C18H17N5O3 — CID 86802250

IUPACN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCN(C)c1ncn(-c2cccc(NC(=O)c3cccc4c3OCO4)c2)n1
InChIInChI=1S/C18H17N5O3/c1-22(2)18-19-10-23(21-18)13-6-3-5-12(9-13)20-17(24)14-7-4-8-15-16(14)26-11-25-15/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyPFMVATKFNXNGNR-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.31
Rot. Bonds4

About N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide

N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 86802250) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide
PubChem CID86802250
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCN(C)c1ncn(-c2cccc(NC(=O)c3cccc4c3OCO4)c2)n1
InChIInChI=1S/C18H17N5O3/c1-22(2)18-19-10-23(21-18)13-6-3-5-12(9-13)20-17(24)14-7-4-8-15-16(14)26-11-25-15/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyPFMVATKFNXNGNR-UHFFFAOYSA-N
XLogP2.31
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide (CID 86802250) is N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide is CN(C)c1ncn(-c2cccc(NC(=O)c3cccc4c3OCO4)c2)n1.
What is the InChIKey of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is PFMVATKFNXNGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22(2)18-19-10-23(21-18)13-6-3-5-12(9-13)20-17(24)14-7-4-8-15-16(14)26-11-25-15/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 86802250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).