5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one

C9H13N5OS — CID 136538268

IUPAC5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one
SMILESCCCn1ncnc1Cn1nc(C)sc1=O
InChIInChI=1S/C9H13N5OS/c1-3-4-13-8(10-6-11-13)5-14-9(15)16-7(2)12-14/h6H,3-5H2,1-2H3
InChIKeyKHUQWUDVQYSKFA-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.66
Rot. Bonds4

About 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one

5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one (PubChem CID 136538268) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one
PubChem CID136538268
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one
SMILESCCCn1ncnc1Cn1nc(C)sc1=O
InChIInChI=1S/C9H13N5OS/c1-3-4-13-8(10-6-11-13)5-14-9(15)16-7(2)12-14/h6H,3-5H2,1-2H3
InChIKeyKHUQWUDVQYSKFA-UHFFFAOYSA-N
XLogP0.66
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-one
CID 116618362
6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114582074
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carbaldehyde
CID 106716793
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
CID 83261652
6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114585157
5-chloro-3-(4-chlorophenyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazole
CID 136556765
5-chloro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione
CID 66424374
5-[2-aminoethyl(methyl)amino]-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
CID 103223341
5-methyl-3-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-one
CID 130610602
2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile
CID 107017431
6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole
CID 79785413

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one (CID 136538268) is 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one is CCCn1ncnc1Cn1nc(C)sc1=O.
What is the InChIKey of 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one?
The InChIKey is KHUQWUDVQYSKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-3-4-13-8(10-6-11-13)5-14-9(15)16-7(2)12-14/h6H,3-5H2,1-2H3.
What are the key properties of 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one?
5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one has a molecular weight of 239.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 136538268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).