5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one

C12H15ClN4O — CID 135632701

IUPAC5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one
SMILESCCCn1nc(CNc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C12H15ClN4O/c1-2-6-17-12(18)15-11(16-17)8-14-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3,(H,15,16,18)
InChIKeyRXFKARPABIGRHR-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.25
Rot. Bonds5

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

5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one (PubChem CID 135632701) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one
PubChem CID135632701
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one
SMILESCCCn1nc(CNc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C12H15ClN4O/c1-2-6-17-12(18)15-11(16-17)8-14-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3,(H,15,16,18)
InChIKeyRXFKARPABIGRHR-UHFFFAOYSA-N
XLogP2.25
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Trazodone
CID 5533
Trazodone Hydrochloride
CID 62935
Etoperidone
CID 40589
3H-1,2,4-Triazol-3-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-4,5-diethyl-2,4-dihydro-, hydrochloride (1:1)
CID 65472
4-(3-Chlorophenyl)-2-(cyclopropylmethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3581960
2-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-butyl}-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 9908172
2-{3-[4-(3-Chloro-phenyl)-2-ethyl-piperazin-1-yl]-propyl}-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 10524995
2-{3-[4-(3-Chloro-phenyl)-2-methyl-piperazin-1-yl]-propyl}-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 10643843
2-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-2-methyl-propyl}-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 10667838
2-[4-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3620264
(alpha)1 adrenoceptor-MO-1
CID 10000191
2-{3-[(R)-4-(3-Chloro-phenyl)-2-methyl-piperazin-1-yl]-propyl}-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 10572174

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one (CID 135632701) is 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one is CCCn1nc(CNc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one?
The InChIKey is RXFKARPABIGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-2-6-17-12(18)15-11(16-17)8-14-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3,(H,15,16,18).
What are the key properties of 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one?
5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one has a molecular weight of 266.73 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroanilino)methyl]-2-propyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135632701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).