3-N-(thiatriazol-5-yl)benzene-1,3-diamine

C7H7N5S — CID 117044448

IUPAC3-N-(thiatriazol-5-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nnns2)c1
InChIInChI=1S/C7H7N5S/c8-5-2-1-3-6(4-5)9-7-10-11-12-13-7/h1-4H,8H2,(H,9,10,12)
InChIKeyXMBFEUSBHADMLJ-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.26
Rot. Bonds2

About 3-N-(thiatriazol-5-yl)benzene-1,3-diamine

3-N-(thiatriazol-5-yl)benzene-1,3-diamine (PubChem CID 117044448) has the molecular formula C7H7N5S and a molecular weight of 193.24 g/mol. Its IUPAC name is 3-N-(thiatriazol-5-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(thiatriazol-5-yl)benzene-1,3-diamine
PubChem CID117044448
Molecular FormulaC7H7N5S
Molecular Weight193.24 g/mol
Exact Mass193.04
IUPAC Name3-N-(thiatriazol-5-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nnns2)c1
InChIInChI=1S/C7H7N5S/c8-5-2-1-3-6(4-5)9-7-10-11-12-13-7/h1-4H,8H2,(H,9,10,12)
InChIKeyXMBFEUSBHADMLJ-UHFFFAOYSA-N
XLogP1.26
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine
CID 107304605
3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 79398738
3-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82057620
N-(4-chlorophenyl)thiatriazol-5-amine
CID 936108
2-(3-aminophenoxy)-N-(thiatriazol-5-yl)acetamide
CID 114911560
3-N-quinolin-2-ylbenzene-1,3-diamine
CID 24695043
3-N-[4-(methylamino)phenyl]benzene-1,3-diamine
CID 122513645
3-N-trimethylsilylbenzene-1,3-diamine
CID 19890119
4-amino-2-fluoro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114911741
4-amino-2-chloro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114911735
5-amino-2-methyl-N-(thiatriazol-5-yl)benzamide
CID 114911640
3-N-(2-propan-2-ylphenyl)benzene-1,3-diamine
CID 43132792

Frequently Asked Questions

What is the IUPAC name of 3-N-(thiatriazol-5-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(thiatriazol-5-yl)benzene-1,3-diamine (CID 117044448) is 3-N-(thiatriazol-5-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(thiatriazol-5-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(thiatriazol-5-yl)benzene-1,3-diamine is Nc1cccc(Nc2nnns2)c1.
What is the InChIKey of 3-N-(thiatriazol-5-yl)benzene-1,3-diamine?
The InChIKey is XMBFEUSBHADMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5S/c8-5-2-1-3-6(4-5)9-7-10-11-12-13-7/h1-4H,8H2,(H,9,10,12).
What are the key properties of 3-N-(thiatriazol-5-yl)benzene-1,3-diamine?
3-N-(thiatriazol-5-yl)benzene-1,3-diamine has a molecular weight of 193.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(thiatriazol-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 117044448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).