cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

C15H16ClN3O2 — CID 167321635

IUPACcyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nnc(Cl)c1C(=O)OCC1CC1
InChIInChI=1S/C15H16ClN3O2/c1-10(12-5-3-2-4-6-12)19-13(14(16)17-18-19)15(20)21-9-11-7-8-11/h2-6,10-11H,7-9H2,1H3/t10-/m1/s1
InChIKeyUBUWGUDRISSDPI-SNVBAGLBSA-N
MW305.76 g/mol
LogP3.11
Rot. Bonds5

About cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (PubChem CID 167321635) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
PubChem CID167321635
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Namecyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nnc(Cl)c1C(=O)OCC1CC1
InChIInChI=1S/C15H16ClN3O2/c1-10(12-5-3-2-4-6-12)19-13(14(16)17-18-19)15(20)21-9-11-7-8-11/h2-6,10-11H,7-9H2,1H3/t10-/m1/s1
InChIKeyUBUWGUDRISSDPI-SNVBAGLBSA-N
XLogP3.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The IUPAC name of cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (CID 167321635) is cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.
What is the SMILES notation for cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The canonical SMILES for cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is C[C@H](c1ccccc1)n1nnc(Cl)c1C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The InChIKey is UBUWGUDRISSDPI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-10(12-5-3-2-4-6-12)19-13(14(16)17-18-19)15(20)21-9-11-7-8-11/h2-6,10-11H,7-9H2,1H3/t10-/m1/s1.
What are the key properties of cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is sourced from PubChem (CID 167321635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).