trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H23N3O2 — CID 97254444

IUPACtrans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1[C@H](C(=O)OCc2ncn(-c3ccccc3)n2)C1(C)C
InChIInChI=1S/C19H23N3O2/c1-13(2)10-15-17(19(15,3)4)18(23)24-11-16-20-12-22(21-16)14-8-6-5-7-9-14/h5-10,12,15,17H,11H2,1-4H3/t15-,17-/m1/s1
InChIKeyOTQRQZYGNXKEBE-NVXWUHKLSA-N
MW325.41 g/mol
LogP3.55
Rot. Bonds5

About trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 97254444) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID97254444
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Nametrans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@@H]1[C@H](C(=O)OCc2ncn(-c3ccccc3)n2)C1(C)C
InChIInChI=1S/C19H23N3O2/c1-13(2)10-15-17(19(15,3)4)18(23)24-11-16-20-12-22(21-16)14-8-6-5-7-9-14/h5-10,12,15,17H,11H2,1-4H3/t15-,17-/m1/s1
InChIKeyOTQRQZYGNXKEBE-NVXWUHKLSA-N
XLogP3.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(3-methylquinoxalin-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 56809522
cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 57224809
trans-furan-2-ylmethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 57264655
(3-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
cis-(4-methyl-1,2,5-oxadiazol-3-yl)methyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 99810812
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 56798455
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18208846
2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 11174286
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189

Frequently Asked Questions

What is the IUPAC name of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 97254444) is trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@@H]1[C@H](C(=O)OCc2ncn(-c3ccccc3)n2)C1(C)C.
What is the InChIKey of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is OTQRQZYGNXKEBE-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13(2)10-15-17(19(15,3)4)18(23)24-11-16-20-12-22(21-16)14-8-6-5-7-9-14/h5-10,12,15,17H,11H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 97254444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).