5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one

C16H13N5O4S2 — CID 86964700

IUPAC5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C16H13N5O4S2/c22-16-20(11-9-10(21(23)24)4-5-12(11)25-16)6-2-8-27-15-17-14(18-19-15)13-3-1-7-26-13/h1,3-5,7,9H,2,6,8H2,(H,17,18,19)
InChIKeyBQHRPGMEGFHQIL-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.53
Rot. Bonds7

About 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one

5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one (PubChem CID 86964700) has the molecular formula C16H13N5O4S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one
PubChem CID86964700
Molecular FormulaC16H13N5O4S2
Molecular Weight403.45 g/mol
Exact Mass403.04
IUPAC Name5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C16H13N5O4S2/c22-16-20(11-9-10(21(23)24)4-5-12(11)25-16)6-2-8-27-15-17-14(18-19-15)13-3-1-7-26-13/h1,3-5,7,9H,2,6,8H2,(H,17,18,19)
InChIKeyBQHRPGMEGFHQIL-UHFFFAOYSA-N
XLogP3.53
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Launch Full Analysis

Related Compounds

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
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
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
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
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
3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 75415148
3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964702
3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964738
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 156600244

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one (CID 86964700) is 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one is O=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is BQHRPGMEGFHQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S2/c22-16-20(11-9-10(21(23)24)4-5-12(11)25-16)6-2-8-27-15-17-14(18-19-15)13-3-1-7-26-13/h1,3-5,7,9H,2,6,8H2,(H,17,18,19).
What are the key properties of 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one?
5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 403.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 86964700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).