N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide

C12H18N6O — CID 90652322

IUPACN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ncn(CCNC(=O)CCn2cncn2)c1C
InChIInChI=1S/C12H18N6O/c1-10-11(2)17(9-15-10)6-4-14-12(19)3-5-18-8-13-7-16-18/h7-9H,3-6H2,1-2H3,(H,14,19)
InChIKeyCBTYHIRLVCCRDN-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.30
Rot. Bonds6

About N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 90652322) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID90652322
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ncn(CCNC(=O)CCn2cncn2)c1C
InChIInChI=1S/C12H18N6O/c1-10-11(2)17(9-15-10)6-4-14-12(19)3-5-18-8-13-7-16-18/h7-9H,3-6H2,1-2H3,(H,14,19)
InChIKeyCBTYHIRLVCCRDN-UHFFFAOYSA-N
XLogP0.30
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 90652322) is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is Cc1ncn(CCNC(=O)CCn2cncn2)c1C.
What is the InChIKey of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is CBTYHIRLVCCRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-10-11(2)17(9-15-10)6-4-14-12(19)3-5-18-8-13-7-16-18/h7-9H,3-6H2,1-2H3,(H,14,19).
What are the key properties of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 262.32 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 90652322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).