ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate

C19H21N5O2 — CID 11314134

IUPACethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate
SMILESCCOC(=O)c1nc(CCCn2ccnc2-c2ccccc2)nnc1C
InChIInChI=1S/C19H21N5O2/c1-3-26-19(25)17-14(2)22-23-16(21-17)10-7-12-24-13-11-20-18(24)15-8-5-4-6-9-15/h4-6,8-9,11,13H,3,7,10,12H2,1-2H3
InChIKeySIVXGELVHQCSFJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.85
Rot. Bonds7

About ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate

ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate (PubChem CID 11314134) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate
PubChem CID11314134
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Nameethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate
SMILESCCOC(=O)c1nc(CCCn2ccnc2-c2ccccc2)nnc1C
InChIInChI=1S/C19H21N5O2/c1-3-26-19(25)17-14(2)22-23-16(21-17)10-7-12-24-13-11-20-18(24)15-8-5-4-6-9-15/h4-6,8-9,11,13H,3,7,10,12H2,1-2H3
InChIKeySIVXGELVHQCSFJ-UHFFFAOYSA-N
XLogP2.85
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-phenylimidazol-1-yl)butanoic acid
CID 15307825
methyl 4-(2-phenylimidazol-1-yl)butanoate
CID 11149223
4-(2-phenylimidazol-1-yl)butanethioamide
CID 61069569
2-phenyl-N-[3-(2-phenylimidazol-1-yl)propyl]butanamide
CID 71789005
N-(3-aminopropyl)-N-methyl-3-(2-phenylimidazol-1-yl)propanamide
CID 61070466
1-(3-bromopropyl)-2-phenylimidazole
CID 61069567
2-ethoxy-3-(2-phenylimidazol-1-yl)propanoic acid
CID 63075138
1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560576
2-(2-phenylimidazol-1-yl)acetic acid
CID 3145945
N-tert-butyl-4-(2-phenylimidazol-1-yl)butan-1-amine
CID 62566993
1-phenyl-2-(2-phenylimidazol-1-yl)ethanone
CID 61069382
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate (CID 11314134) is ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate is CCOC(=O)c1nc(CCCn2ccnc2-c2ccccc2)nnc1C.
What is the InChIKey of ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate?
The InChIKey is SIVXGELVHQCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-26-19(25)17-14(2)22-23-16(21-17)10-7-12-24-13-11-20-18(24)15-8-5-4-6-9-15/h4-6,8-9,11,13H,3,7,10,12H2,1-2H3.
What are the key properties of ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate?
ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-[3-(2-phenylimidazol-1-yl)propyl]-1,2,4-triazine-5-carboxylate is sourced from PubChem (CID 11314134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).