trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate

C14H14FN3O2 — CID 97075677

IUPACtrans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCn1cc(COC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)nn1
InChIInChI=1S/C14H14FN3O2/c1-18-7-11(16-17-18)8-20-14(19)13-6-12(13)9-2-4-10(15)5-3-9/h2-5,7,12-13H,6,8H2,1H3/t12-,13+/m1/s1
InChIKeyDIFXKQWEOYPQAK-OLZOCXBDSA-N
MW275.28 g/mol
LogP1.80
Rot. Bonds4

About trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate

trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 97075677) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID97075677
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Nametrans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCn1cc(COC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)nn1
InChIInChI=1S/C14H14FN3O2/c1-18-7-11(16-17-18)8-20-14(19)13-6-12(13)9-2-4-10(15)5-3-9/h2-5,7,12-13H,6,8H2,1H3/t12-,13+/m1/s1
InChIKeyDIFXKQWEOYPQAK-OLZOCXBDSA-N
XLogP1.80
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 97075677) is trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate is Cn1cc(COC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)nn1.
What is the InChIKey of trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is DIFXKQWEOYPQAK-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-18-7-11(16-17-18)8-20-14(19)13-6-12(13)9-2-4-10(15)5-3-9/h2-5,7,12-13H,6,8H2,1H3/t12-,13+/m1/s1.
What are the key properties of trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 275.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1-methyltriazol-4-yl)methyl (1S,2S)-2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 97075677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).