5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole

C13H13N5O3S — CID 84586094

IUPAC5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCCCc1nc(SCc2nc3cc([N+](=O)[O-])ccc3o2)n[nH]1
InChIInChI=1S/C13H13N5O3S/c1-2-3-11-15-13(17-16-11)22-7-12-14-9-6-8(18(19)20)4-5-10(9)21-12/h4-6H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyGGLFENQDYYKXKZ-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.10
Rot. Bonds6

About 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole

5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 84586094) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID84586094
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCCCc1nc(SCc2nc3cc([N+](=O)[O-])ccc3o2)n[nH]1
InChIInChI=1S/C13H13N5O3S/c1-2-3-11-15-13(17-16-11)22-7-12-14-9-6-8(18(19)20)4-5-10(9)21-12/h4-6H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyGGLFENQDYYKXKZ-UHFFFAOYSA-N
XLogP3.10
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole (CID 84586094) is 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole is CCCc1nc(SCc2nc3cc([N+](=O)[O-])ccc3o2)n[nH]1.
What is the InChIKey of 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is GGLFENQDYYKXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-2-3-11-15-13(17-16-11)22-7-12-14-9-6-8(18(19)20)4-5-10(9)21-12/h4-6H,2-3,7H2,1H3,(H,15,16,17).
What are the key properties of 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole?
5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 319.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 84586094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).