trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C17H17N5O2 — CID 95352125

IUPACtrans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCn1cc([C@H]2C[C@@H]2C(=O)OCc2cnn(-c3ccccc3)n2)cn1
InChIInChI=1S/C17H17N5O2/c1-21-10-12(8-18-21)15-7-16(15)17(23)24-11-13-9-19-22(20-13)14-5-3-2-4-6-14/h2-6,8-10,15-16H,7,11H2,1H3/t15-,16+/m1/s1
InChIKeyHNZFYLRGDFMKMF-CVEARBPZSA-N
MW323.36 g/mol
LogP1.85
Rot. Bonds5

About trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 95352125) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID95352125
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Nametrans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCn1cc([C@H]2C[C@@H]2C(=O)OCc2cnn(-c3ccccc3)n2)cn1
InChIInChI=1S/C17H17N5O2/c1-21-10-12(8-18-21)15-7-16(15)17(23)24-11-13-9-19-22(20-13)14-5-3-2-4-6-14/h2-6,8-10,15-16H,7,11H2,1H3/t15-,16+/m1/s1
InChIKeyHNZFYLRGDFMKMF-CVEARBPZSA-N
XLogP1.85
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 95352125) is trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is Cn1cc([C@H]2C[C@@H]2C(=O)OCc2cnn(-c3ccccc3)n2)cn1.
What is the InChIKey of trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is HNZFYLRGDFMKMF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-21-10-12(8-18-21)15-7-16(15)17(23)24-11-13-9-19-22(20-13)14-5-3-2-4-6-14/h2-6,8-10,15-16H,7,11H2,1H3/t15-,16+/m1/s1.
What are the key properties of trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 95352125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).