3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one

C19H18N6O4S — CID 86964738

IUPAC3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCc1ccc(-n2nnnc2SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)cc1C
InChIInChI=1S/C19H18N6O4S/c1-12-4-5-14(10-13(12)2)24-18(20-21-22-24)30-9-3-8-23-16-11-15(25(27)28)6-7-17(16)29-19(23)26/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyBYPDPBFBQCKSFK-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.28
Rot. Bonds7

About 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one

3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 86964738) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID86964738
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCc1ccc(-n2nnnc2SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)cc1C
InChIInChI=1S/C19H18N6O4S/c1-12-4-5-14(10-13(12)2)24-18(20-21-22-24)30-9-3-8-23-16-11-15(25(27)28)6-7-17(16)29-19(23)26/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyBYPDPBFBQCKSFK-UHFFFAOYSA-N
XLogP3.28
TPSA121.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964799
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964795
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931391
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964702
5-nitro-3-[3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propyl]-1,3-benzoxazol-2-one
CID 86964703
5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one
CID 86964700
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one (CID 86964738) is 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one is Cc1ccc(-n2nnnc2SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)cc1C.
What is the InChIKey of 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is BYPDPBFBQCKSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-12-4-5-14(10-13(12)2)24-18(20-21-22-24)30-9-3-8-23-16-11-15(25(27)28)6-7-17(16)29-19(23)26/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one?
3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 426.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 86964738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).