N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide

C21H17N5O3S — CID 59737393

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cn(Cc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C21H17N5O3S/c22-15-5-4-14(20-2-1-7-30-20)9-16(15)23-21(27)17-11-26(25-24-17)10-13-3-6-18-19(8-13)29-12-28-18/h1-9,11H,10,12,22H2,(H,23,27)
InChIKeyLPUWQXCKCWFVRW-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.62
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide (PubChem CID 59737393) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide
PubChem CID59737393
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cn(Cc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C21H17N5O3S/c22-15-5-4-14(20-2-1-7-30-20)9-16(15)23-21(27)17-11-26(25-24-17)10-13-3-6-18-19(8-13)29-12-28-18/h1-9,11H,10,12,22H2,(H,23,27)
InChIKeyLPUWQXCKCWFVRW-UHFFFAOYSA-N
XLogP3.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142543
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
(E)-1-(2-amino-5-thiophen-2-ylphenyl)-5-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-ylidene]pent-3-en-2-one
CID 161266214
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
N-(2-amino-5-thiophen-2-ylphenyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 59736711
tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
CID 158602447
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
CID 69101279
N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
CID 119618056
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide
CID 139460401
N-(2-amino-5-thiophen-2-ylphenyl)-1-benzofuran-2-carboxamide
CID 59736777

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide (CID 59737393) is N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cn(Cc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide?
The InChIKey is LPUWQXCKCWFVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c22-15-5-4-14(20-2-1-7-30-20)9-16(15)23-21(27)17-11-26(25-24-17)10-13-3-6-18-19(8-13)29-12-28-18/h1-9,11H,10,12,22H2,(H,23,27).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-1-(1,3-benzodioxol-5-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 59737393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).