benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate

C22H21N7O3 — CID 71720376

IUPACbenzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate
SMILESO=C(Cn1cc(C(=O)NCc2cn(Cc3ccccc3)nn2)nn1)OCc1ccccc1
InChIInChI=1S/C22H21N7O3/c30-21(32-16-18-9-5-2-6-10-18)15-29-14-20(25-27-29)22(31)23-11-19-13-28(26-24-19)12-17-7-3-1-4-8-17/h1-10,13-14H,11-12,15-16H2,(H,23,31)
InChIKeyAIXGMHIKDFFEKI-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.59
Rot. Bonds9

About benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate

benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate (PubChem CID 71720376) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate
PubChem CID71720376
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Namebenzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate
SMILESO=C(Cn1cc(C(=O)NCc2cn(Cc3ccccc3)nn2)nn1)OCc1ccccc1
InChIInChI=1S/C22H21N7O3/c30-21(32-16-18-9-5-2-6-10-18)15-29-14-20(25-27-29)22(31)23-11-19-13-28(26-24-19)12-17-7-3-1-4-8-17/h1-10,13-14H,11-12,15-16H2,(H,23,31)
InChIKeyAIXGMHIKDFFEKI-UHFFFAOYSA-N
XLogP1.59
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate (CID 71720376) is benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate is O=C(Cn1cc(C(=O)NCc2cn(Cc3ccccc3)nn2)nn1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate?
The InChIKey is AIXGMHIKDFFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c30-21(32-16-18-9-5-2-6-10-18)15-29-14-20(25-27-29)22(31)23-11-19-13-28(26-24-19)12-17-7-3-1-4-8-17/h1-10,13-14H,11-12,15-16H2,(H,23,31).
What are the key properties of benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate?
benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate has a molecular weight of 431.46 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate is sourced from PubChem (CID 71720376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).