cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H22N4O3 — CID 123208057

IUPACcis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCn1c(C)nn(COC(=O)[C@@H]2[C@@H](C=C(C#N)C=CC)C2(C)C)c1=O
InChIInChI=1S/C19H22N4O3/c1-6-8-14(11-20)10-15-16(19(15,4)5)17(24)26-12-23-18(25)22(9-7-2)13(3)21-23/h2,6,8,10,15-16H,9,12H2,1,3-5H3/t15-,16+/m1/s1
InChIKeyIDIKEXJUEGHVBK-CVEARBPZSA-N
MW354.41 g/mol
LogP1.79
Rot. Bonds6

About cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123208057) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123208057
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namecis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCn1c(C)nn(COC(=O)[C@@H]2[C@@H](C=C(C#N)C=CC)C2(C)C)c1=O
InChIInChI=1S/C19H22N4O3/c1-6-8-14(11-20)10-15-16(19(15,4)5)17(24)26-12-23-18(25)22(9-7-2)13(3)21-23/h2,6,8,10,15-16H,9,12H2,1,3-5H3/t15-,16+/m1/s1
InChIKeyIDIKEXJUEGHVBK-CVEARBPZSA-N
XLogP1.79
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 123208057) is cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate is C#CCn1c(C)nn(COC(=O)[C@@H]2[C@@H](C=C(C#N)C=CC)C2(C)C)c1=O.
What is the InChIKey of cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is IDIKEXJUEGHVBK-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-6-8-14(11-20)10-15-16(19(15,4)5)17(24)26-12-23-18(25)22(9-7-2)13(3)21-23/h2,6,8,10,15-16H,9,12H2,1,3-5H3/t15-,16+/m1/s1.
What are the key properties of cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123208057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).