(1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide

C11H18N4O — CID 124616491

IUPAC(1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)NCCCn1ccnn1
InChIInChI=1S/C11H18N4O/c1-11(2)8-9(11)10(16)12-4-3-6-15-7-5-13-14-15/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,16)/t9-/m1/s1
InChIKeyIJCDOHFCNSHCNL-SECBINFHSA-N
MW222.29 g/mol
LogP0.83
Rot. Bonds5

About (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide

(1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 124616491) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide
PubChem CID124616491
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)NCCCn1ccnn1
InChIInChI=1S/C11H18N4O/c1-11(2)8-9(11)10(16)12-4-3-6-15-7-5-13-14-15/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,16)/t9-/m1/s1
InChIKeyIJCDOHFCNSHCNL-SECBINFHSA-N
XLogP0.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide (CID 124616491) is (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide is CC1(C)C[C@@H]1C(=O)NCCCn1ccnn1.
What is the InChIKey of (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is IJCDOHFCNSHCNL-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N4O/c1-11(2)8-9(11)10(16)12-4-3-6-15-7-5-13-14-15/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,16)/t9-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide?
(1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 222.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 124616491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).