trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C15H24N4O — CID 94122498

IUPACtrans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C
InChIInChI=1S/C15H24N4O/c1-6-19-9-17-18-12(19)8-16-14(20)13-11(7-10(2)3)15(13,4)5/h7,9,11,13H,6,8H2,1-5H3,(H,16,20)/t11-,13-/m1/s1
InChIKeyNXRASTAJVCGVMF-DGCLKSJQSA-N
MW276.38 g/mol
LogP2.15
Rot. Bonds5

About trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 94122498) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID94122498
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Nametrans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C
InChIInChI=1S/C15H24N4O/c1-6-19-9-17-18-12(19)8-16-14(20)13-11(7-10(2)3)15(13,4)5/h7,9,11,13H,6,8H2,1-5H3,(H,16,20)/t11-,13-/m1/s1
InChIKeyNXRASTAJVCGVMF-DGCLKSJQSA-N
XLogP2.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 94122498) is trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CCn1cnnc1CNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C.
What is the InChIKey of trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is NXRASTAJVCGVMF-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H24N4O/c1-6-19-9-17-18-12(19)8-16-14(20)13-11(7-10(2)3)15(13,4)5/h7,9,11,13H,6,8H2,1-5H3,(H,16,20)/t11-,13-/m1/s1.
What are the key properties of trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 94122498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).