methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate

C12H19N7O2 — CID 103113542

IUPACmethyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1nnnn1CCC
InChIInChI=1S/C12H19N7O2/c1-4-6-9-11(12(20)21-3)14-16-19(9)8-10-13-15-17-18(10)7-5-2/h4-8H2,1-3H3
InChIKeyIAKXTTKXNMMNJE-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.46
Rot. Bonds7

About methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate

methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate (PubChem CID 103113542) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
PubChem CID103113542
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Namemethyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1nnnn1CCC
InChIInChI=1S/C12H19N7O2/c1-4-6-9-11(12(20)21-3)14-16-19(9)8-10-13-15-17-18(10)7-5-2/h4-8H2,1-3H3
InChIKeyIAKXTTKXNMMNJE-UHFFFAOYSA-N
XLogP0.46
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103108956
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
CID 103113384
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
methyl 1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838

Frequently Asked Questions

What is the IUPAC name of methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate (CID 103113542) is methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1nnnn1CCC.
What is the InChIKey of methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
The InChIKey is IAKXTTKXNMMNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-4-6-9-11(12(20)21-3)14-16-19(9)8-10-13-15-17-18(10)7-5-2/h4-8H2,1-3H3.
What are the key properties of methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 0.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103113542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).