5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

C22H26N6O2 — CID 177051212

IUPAC5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCn1nc(C2CC2)nc1C(N)=O.c1cc(-c2nc3c(o2)CCCC3)cc(C2CC2)n1
InChIInChI=1S/C15H16N2O.C7H10N4O/c1-2-4-14-12(3-1)17-15(18-14)11-7-8-16-13(9-11)10-5-6-10;1-11-7(5(8)12)9-6(10-11)4-2-3-4/h7-10H,1-6H2;4H,2-3H2,1H3,(H2,8,12)
InChIKeyVMFVHUKNHMZJRE-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.28
Rot. Bonds4

About 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 177051212) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID177051212
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCn1nc(C2CC2)nc1C(N)=O.c1cc(-c2nc3c(o2)CCCC3)cc(C2CC2)n1
InChIInChI=1S/C15H16N2O.C7H10N4O/c1-2-4-14-12(3-1)17-15(18-14)11-7-8-16-13(9-11)10-5-6-10;1-11-7(5(8)12)9-6(10-11)4-2-3-4/h7-10H,1-6H2;4H,2-3H2,1H3,(H2,8,12)
InChIKeyVMFVHUKNHMZJRE-UHFFFAOYSA-N
XLogP3.28
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 177051212) is 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is Cn1nc(C2CC2)nc1C(N)=O.c1cc(-c2nc3c(o2)CCCC3)cc(C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is VMFVHUKNHMZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.C7H10N4O/c1-2-4-14-12(3-1)17-15(18-14)11-7-8-16-13(9-11)10-5-6-10;1-11-7(5(8)12)9-6(10-11)4-2-3-4/h7-10H,1-6H2;4H,2-3H2,1H3,(H2,8,12).
What are the key properties of 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 406.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-methyl-1,2,4-triazole-3-carboxamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 177051212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).