(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol

C7H7N5O3S — CID 57140413

IUPAC(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
SMILESCn1c([N+](=O)[O-])cnc1C(S)c1nnco1
InChIInChI=1S/C7H7N5O3S/c1-11-4(12(13)14)2-8-6(11)5(16)7-10-9-3-15-7/h2-3,5,16H,1H3
InChIKeyYIQIGVBAOIHOOM-UHFFFAOYSA-N
MW241.23 g/mol
LogP0.73
Rot. Bonds3

About (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol

(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol (PubChem CID 57140413) has the molecular formula C7H7N5O3S and a molecular weight of 241.23 g/mol. Its IUPAC name is (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol.

Molecular Properties

Compound Name(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
PubChem CID57140413
Molecular FormulaC7H7N5O3S
Molecular Weight241.23 g/mol
Exact Mass241.03
IUPAC Name(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
SMILESCn1c([N+](=O)[O-])cnc1C(S)c1nnco1
InChIInChI=1S/C7H7N5O3S/c1-11-4(12(13)14)2-8-6(11)5(16)7-10-9-3-15-7/h2-3,5,16H,1H3
InChIKeyYIQIGVBAOIHOOM-UHFFFAOYSA-N
XLogP0.73
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol
CID 57235325
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
CID 88840235
(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol
CID 57297838
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
CID 135133659
(1-ethyl-5-nitroimidazol-2-yl)-(1,3,4-thiadiazol-2-yl)methanesulfinate
CID 57225574
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
CID 76967968
(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
CID 88839911
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
CID 135133667

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol?
The IUPAC name of (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol (CID 57140413) is (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol.
What is the SMILES notation for (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol?
The canonical SMILES for (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol is Cn1c([N+](=O)[O-])cnc1C(S)c1nnco1.
What is the InChIKey of (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol?
The InChIKey is YIQIGVBAOIHOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O3S/c1-11-4(12(13)14)2-8-6(11)5(16)7-10-9-3-15-7/h2-3,5,16H,1H3.
What are the key properties of (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol?
(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol has a molecular weight of 241.23 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol is sourced from PubChem (CID 57140413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).