5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

C12H18ClN7O — CID 56702570

IUPAC5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCN(Cc2noc(CCc3nc(Cl)n[nH]3)n2)CC1
InChIInChI=1S/C12H18ClN7O/c1-19-4-6-20(7-5-19)8-10-14-11(21-18-10)3-2-9-15-12(13)17-16-9/h2-8H2,1H3,(H,15,16,17)
InChIKeyXXMUKXNPWIWDNB-UHFFFAOYSA-N
MW311.78 g/mol
LogP0.37
Rot. Bonds5

About 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 56702570) has the molecular formula C12H18ClN7O and a molecular weight of 311.78 g/mol. Its IUPAC name is 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID56702570
Molecular FormulaC12H18ClN7O
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCN(Cc2noc(CCc3nc(Cl)n[nH]3)n2)CC1
InChIInChI=1S/C12H18ClN7O/c1-19-4-6-20(7-5-19)8-10-14-11(21-18-10)3-2-9-15-12(13)17-16-9/h2-8H2,1H3,(H,15,16,17)
InChIKeyXXMUKXNPWIWDNB-UHFFFAOYSA-N
XLogP0.37
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 119058504
4-({5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
CID 56717640
3-methyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole
CID 146512432
5-cyclopropyl-3-[[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53573996
N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 60835909
N-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 64510646
N-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64511070
N-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64511489
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 64512754
3-(5-Amino-1H-1,2,4-triazol-3-YL)-N-[(5-isopropyl-1,2,4-oxadiazol-3-YL)methyl]-N-methylpropanamide
CID 70725365
4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122592
2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]morpholine
CID 72122703

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 56702570) is 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is CN1CCN(Cc2noc(CCc3nc(Cl)n[nH]3)n2)CC1.
What is the InChIKey of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is XXMUKXNPWIWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN7O/c1-19-4-6-20(7-5-19)8-10-14-11(21-18-10)3-2-9-15-12(13)17-16-9/h2-8H2,1H3,(H,15,16,17).
What are the key properties of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 311.78 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56702570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).