N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

C12H12F2N4O2 — CID 43524711

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCc1nnc(CNc2ccc3c(c2)OC(F)(F)O3)n1C
InChIInChI=1S/C12H12F2N4O2/c1-7-16-17-11(18(7)2)6-15-8-3-4-9-10(5-8)20-12(13,14)19-9/h3-5,15H,6H2,1-2H3
InChIKeyJVBVMXYXAQHOPH-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.06
Rot. Bonds3

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 43524711) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID43524711
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCc1nnc(CNc2ccc3c(c2)OC(F)(F)O3)n1C
InChIInChI=1S/C12H12F2N4O2/c1-7-16-17-11(18(7)2)6-15-8-3-4-9-10(5-8)20-12(13,14)19-9/h3-5,15H,6H2,1-2H3
InChIKeyJVBVMXYXAQHOPH-UHFFFAOYSA-N
XLogP2.06
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 16352600
N-Benzo[1,3]dioxol-5-yl-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855703
N-(2H-1,3-benzodioxol-5-yl)-2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1278137
N-Benzo[1,3]dioxol-5-yl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855575
N-(1,3-benzodioxol-5-yl)-2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460226
1-{2-[1-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine
CID 72844103
1-(1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole
CID 72894605
1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 72922355
3,4-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177823
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150426
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17393099
N-(1,3-benzodioxol-5-ylcarbamoyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17531387

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (CID 43524711) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is Cc1nnc(CNc2ccc3c(c2)OC(F)(F)O3)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is JVBVMXYXAQHOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-7-16-17-11(18(7)2)6-15-8-3-4-9-10(5-8)20-12(13,14)19-9/h3-5,15H,6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 282.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43524711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).