3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C14H19ClN4OS — CID 81159074

IUPAC3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(CNC(C)C)cc2Cl)n[nH]c1=O
InChIInChI=1S/C14H19ClN4OS/c1-4-19-13(20)17-18-14(19)21-12-6-5-10(7-11(12)15)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,17,20)
InChIKeyYBWBTHSKGPVIMO-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.89
Rot. Bonds6

About 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 81159074) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID81159074
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(CNC(C)C)cc2Cl)n[nH]c1=O
InChIInChI=1S/C14H19ClN4OS/c1-4-19-13(20)17-18-14(19)21-12-6-5-10(7-11(12)15)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,17,20)
InChIKeyYBWBTHSKGPVIMO-UHFFFAOYSA-N
XLogP2.89
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 81159074) is 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(CNC(C)C)cc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is YBWBTHSKGPVIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-4-19-13(20)17-18-14(19)21-12-6-5-10(7-11(12)15)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,17,20).
What are the key properties of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 326.85 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81159074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).