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

C14H19ClN4OS — CID 114864553

IUPAC3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Cl)ccc2CNC(C)C)n[nH]c1=O
InChIInChI=1S/C14H19ClN4OS/c1-4-19-13(20)17-18-14(19)21-12-7-11(15)6-5-10(12)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,17,20)
InChIKeyKYQJIJVQFAVEAE-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.89
Rot. Bonds6

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

3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 114864553) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID114864553
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Cl)ccc2CNC(C)C)n[nH]c1=O
InChIInChI=1S/C14H19ClN4OS/c1-4-19-13(20)17-18-14(19)21-12-7-11(15)6-5-10(12)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,17,20)
InChIKeyKYQJIJVQFAVEAE-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-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 81159074
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 114865576
3-[(2-amino-4-chlorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884597
4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807391
3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114866308
3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 66079087
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62910538
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883423
3-[2-(2-aminopropyl)-4-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63820369
N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 114864502
3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 78951373

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 114864553) is 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(Cl)ccc2CNC(C)C)n[nH]c1=O.
What is the InChIKey of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is KYQJIJVQFAVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-4-19-13(20)17-18-14(19)21-12-7-11(15)6-5-10(12)8-16-9(2)3/h5-7,9,16H,4,8H2,1-3H3,(H,17,20).
What are the key properties of 3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[5-chloro-2-[(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-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114864553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).