N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline

C11H12ClN3S — CID 80610847

IUPACN-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline
SMILESCCN(Cc1nnc(Cl)s1)c1ccccc1
InChIInChI=1S/C11H12ClN3S/c1-2-15(9-6-4-3-5-7-9)8-10-13-14-11(12)16-10/h3-7H,2,8H2,1H3
InChIKeyZUZBTCQUOBMQBP-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.22
Rot. Bonds4

About N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline

N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline (PubChem CID 80610847) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline.

Molecular Properties

Compound NameN-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline
PubChem CID80610847
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC NameN-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline
SMILESCCN(Cc1nnc(Cl)s1)c1ccccc1
InChIInChI=1S/C11H12ClN3S/c1-2-15(9-6-4-3-5-7-9)8-10-13-14-11(12)16-10/h3-7H,2,8H2,1H3
InChIKeyZUZBTCQUOBMQBP-UHFFFAOYSA-N
XLogP3.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline?
The IUPAC name of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline (CID 80610847) is N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline.
What is the SMILES notation for N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline?
The canonical SMILES for N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline is CCN(Cc1nnc(Cl)s1)c1ccccc1.
What is the InChIKey of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline?
The InChIKey is ZUZBTCQUOBMQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-2-15(9-6-4-3-5-7-9)8-10-13-14-11(12)16-10/h3-7H,2,8H2,1H3.
What are the key properties of N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline?
N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline has a molecular weight of 253.76 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-ethylaniline is sourced from PubChem (CID 80610847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).