N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide

C15H18N6O4 — CID 112522077

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
SMILESCN(C)C(=O)Nc1cn(CC(=O)NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C15H18N6O4/c1-20(2)15(23)17-13-7-21(19-18-13)8-14(22)16-6-10-3-4-11-12(5-10)25-9-24-11/h3-5,7H,6,8-9H2,1-2H3,(H,16,22)(H,17,23)
InChIKeyVXYMNZRXMJLGPC-UHFFFAOYSA-N
MW346.35 g/mol
LogP0.42
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide (PubChem CID 112522077) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
PubChem CID112522077
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
SMILESCN(C)C(=O)Nc1cn(CC(=O)NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C15H18N6O4/c1-20(2)15(23)17-13-7-21(19-18-13)8-14(22)16-6-10-3-4-11-12(5-10)25-9-24-11/h3-5,7H,6,8-9H2,1-2H3,(H,16,22)(H,17,23)
InChIKeyVXYMNZRXMJLGPC-UHFFFAOYSA-N
XLogP0.42
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
2-(4-acetamidotriazol-1-yl)-N-benzylacetamide
CID 112520101
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522070
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide (CID 112522077) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide is CN(C)C(=O)Nc1cn(CC(=O)NCc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide?
The InChIKey is VXYMNZRXMJLGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-20(2)15(23)17-13-7-21(19-18-13)8-14(22)16-6-10-3-4-11-12(5-10)25-9-24-11/h3-5,7H,6,8-9H2,1-2H3,(H,16,22)(H,17,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide has a molecular weight of 346.35 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide is sourced from PubChem (CID 112522077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).