N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine

C12H13ClN6S — CID 66207333

IUPACN-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2c(Cl)ccc3nsnc23)nn1
InChIInChI=1S/C12H13ClN6S/c1-2-5-14-6-8-7-19(18-15-8)12-9(13)3-4-10-11(12)17-20-16-10/h3-4,7,14H,2,5-6H2,1H3
InChIKeyXMCODNWFFMMGMR-UHFFFAOYSA-N
MW308.80 g/mol
LogP2.42
Rot. Bonds5

About N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66207333) has the molecular formula C12H13ClN6S and a molecular weight of 308.80 g/mol. Its IUPAC name is N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66207333
Molecular FormulaC12H13ClN6S
Molecular Weight308.80 g/mol
Exact Mass308.06
IUPAC NameN-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2c(Cl)ccc3nsnc23)nn1
InChIInChI=1S/C12H13ClN6S/c1-2-5-14-6-8-7-19(18-15-8)12-9(13)3-4-10-11(12)17-20-16-10/h3-4,7,14H,2,5-6H2,1H3
InChIKeyXMCODNWFFMMGMR-UHFFFAOYSA-N
XLogP2.42
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine (CID 66207333) is N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2c(Cl)ccc3nsnc23)nn1.
What is the InChIKey of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is XMCODNWFFMMGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6S/c1-2-5-14-6-8-7-19(18-15-8)12-9(13)3-4-10-11(12)17-20-16-10/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 308.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66207333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).