1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium

C19H17N4O2S+ — CID 7100725

IUPAC1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium
SMILESc1ccc(-c2nnc3sc(C[NH2+]Cc4ccc5c(c4)OCO5)cn23)cc1
InChIInChI=1S/C19H16N4O2S/c1-2-4-14(5-3-1)18-21-22-19-23(18)11-15(26-19)10-20-9-13-6-7-16-17(8-13)25-12-24-16/h1-8,11,20H,9-10,12H2/p+1
InChIKeySFLHKKLUKMQUKW-UHFFFAOYSA-O
MW365.44 g/mol
LogP2.45
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium

1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium (PubChem CID 7100725) has the molecular formula C19H17N4O2S+ and a molecular weight of 365.44 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium
PubChem CID7100725
Molecular FormulaC19H17N4O2S+
Molecular Weight365.44 g/mol
Exact Mass365.11
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium
SMILESc1ccc(-c2nnc3sc(C[NH2+]Cc4ccc5c(c4)OCO5)cn23)cc1
InChIInChI=1S/C19H16N4O2S/c1-2-4-14(5-3-1)18-21-22-19-23(18)11-15(26-19)10-20-9-13-6-7-16-17(8-13)25-12-24-16/h1-8,11,20H,9-10,12H2/p+1
InChIKeySFLHKKLUKMQUKW-UHFFFAOYSA-O
XLogP2.45
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium (CID 7100725) is 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium is c1ccc(-c2nnc3sc(C[NH2+]Cc4ccc5c(c4)OCO5)cn23)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium?
The InChIKey is SFLHKKLUKMQUKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N4O2S/c1-2-4-14(5-3-1)18-21-22-19-23(18)11-15(26-19)10-20-9-13-6-7-16-17(8-13)25-12-24-16/h1-8,11,20H,9-10,12H2/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium has a molecular weight of 365.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)methyl]azanium is sourced from PubChem (CID 7100725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).