5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

C12H18N4O3 — CID 107390227

IUPAC5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2n[nH]c(C3CC3)n2)O1
InChIInChI=1S/C12H18N4O3/c1-12(2)18-6-8(19-12)5-13-11(17)10-14-9(15-16-10)7-3-4-7/h7-8H,3-6H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeySHKMAVUQODYWDN-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.56
Rot. Bonds4

About 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107390227) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID107390227
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2n[nH]c(C3CC3)n2)O1
InChIInChI=1S/C12H18N4O3/c1-12(2)18-6-8(19-12)5-13-11(17)10-14-9(15-16-10)7-3-4-7/h7-8H,3-6H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeySHKMAVUQODYWDN-UHFFFAOYSA-N
XLogP0.56
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 107390227) is 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is CC1(C)OCC(CNC(=O)c2n[nH]c(C3CC3)n2)O1.
What is the InChIKey of 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is SHKMAVUQODYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2)18-6-8(19-12)5-13-11(17)10-14-9(15-16-10)7-3-4-7/h7-8H,3-6H2,1-2H3,(H,13,17)(H,14,15,16).
What are the key properties of 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107390227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).