benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate

C31H25N9O6 — CID 139186683

IUPACbenzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(C(n2cc(C(=O)OCc3ccccc3)nn2)n2cc(C(=O)OCc3ccccc3)nn2)nn1
InChIInChI=1S/C31H25N9O6/c41-28(44-19-22-10-4-1-5-11-22)25-16-38(35-32-25)31(39-17-26(33-36-39)29(42)45-20-23-12-6-2-7-13-23)40-18-27(34-37-40)30(43)46-21-24-14-8-3-9-15-24/h1-18,31H,19-21H2
InChIKeyDKILEVPTZJBBIH-UHFFFAOYSA-N
MW619.60 g/mol
LogP3.08
Rot. Bonds12

About benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate

benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate (PubChem CID 139186683) has the molecular formula C31H25N9O6 and a molecular weight of 619.60 g/mol. Its IUPAC name is benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
PubChem CID139186683
Molecular FormulaC31H25N9O6
Molecular Weight619.60 g/mol
Exact Mass619.19
IUPAC Namebenzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(C(n2cc(C(=O)OCc3ccccc3)nn2)n2cc(C(=O)OCc3ccccc3)nn2)nn1
InChIInChI=1S/C31H25N9O6/c41-28(44-19-22-10-4-1-5-11-22)25-16-38(35-32-25)31(39-17-26(33-36-39)29(42)45-20-23-12-6-2-7-13-23)40-18-27(34-37-40)30(43)46-21-24-14-8-3-9-15-24/h1-18,31H,19-21H2
InChIKeyDKILEVPTZJBBIH-UHFFFAOYSA-N
XLogP3.08
TPSA171.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-iodotriazole-4-carboxylate
CID 155038216
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
benzyl benzoate
CID 2345
1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid
CID 129494665
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
benzyl carbamate;heptahydrochloride
CID 141351835

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate?
The IUPAC name of benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate (CID 139186683) is benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate is O=C(OCc1ccccc1)c1cn(C(n2cc(C(=O)OCc3ccccc3)nn2)n2cc(C(=O)OCc3ccccc3)nn2)nn1.
What is the InChIKey of benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate?
The InChIKey is DKILEVPTZJBBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N9O6/c41-28(44-19-22-10-4-1-5-11-22)25-16-38(35-32-25)31(39-17-26(33-36-39)29(42)45-20-23-12-6-2-7-13-23)40-18-27(34-37-40)30(43)46-21-24-14-8-3-9-15-24/h1-18,31H,19-21H2.
What are the key properties of benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate?
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate has a molecular weight of 619.60 g/mol, XLogP of 3.08, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 139186683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).